National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Molecules with S in CCCBDB

Click on the molecule name for links to all the data in the CCCBDB for that molecule.
Molecule Name Cation Name Anion Name
S Sulfur atom S+ Sulfur atom cation S- Sulfur atom anion
DS Mercapto-d
HS Mercapto radical HS+ sulfur monohydride cation HS- mercapto anion
LiS Lithium monosulfide LiS+ Lithium sulfide cation
BeS beryllium sulfide BeS+ Beryllium monosulfide cation BeS- Beryllium monosulfide anion
BS boron sulfide BS+ boron monosulfide cation BS- boron monosulfide anion
CS carbon monosulfide CS+ carbon monosulfide cation CS- carbon monosulfide anion
NS Mononitrogen monosulfide NS+ nitrogen sulfide cation NS- nitrogen sulfide anion
SO Sulfur monoxide SO+ sulfur monoxide cation SO- sulfur monoxide anion
SF Monosulfur monofluoride SF+ sulfur monofluoride cation SF- sulfur monofluoride anion
NaS Sodium sulfide
MgS magnesium sulfide MgS+ magnesium sulfide cation MgS- magnesium sulfide anion
AlS Aluminum sulfide AlS+ aluminum monosulfide cation AlS- aluminum monosulfide anion
SiS silicon monosulfide SiS+ silicon monosulfide cation SiS- silicon monosulfide anion
PS phosphorus sulfide PS+ phosphorus monosulfide cation PS- phosphorus monosulfide anion
S2 Sulfur diatomic S2+ sulfur dimer cation S2- sulfur dimer anion
SCl sulfur monochloride SCl+ sulfur monochloride cation SCl- sulfur monochloride anion
CaS Calcium sulfide
ZnS Zinc sulfide
GeS Germanium monosulfide
AsS Arsenic monosulfide
SeS Selenium monosulfide SeS+ selenium monosulfide cation SeS- selenium monosulfide anion
H2S Hydrogen sulfide H2S+ Hydrogen sulfide cation H2S- Hydrogen sulfide anion
D2S Hydrogen sulfide-d2
Li2S dilithium sulfide
HBS hydrogen boron sulfide
HCS Thioformyl radical HCS+ Thioformyl cation HCS- Thioformyl anion
OCS Carbonyl sulfide OCS+ Carbonyl sulfide cation
NNS Nitrogen sulfide
SCN thiocyanato radical    SCN- thiocyanide anion
SO2 Sulfur dioxide SO2+ Sulfur dioxide cation SO2- Sulfur dioxide anion
FNS Thionitrosyl fluoride
FSN Thiazyl fluoride
HS2 Thiosulfeno radical
SF2 sulfur difluoride SF2+ sulfur difluoride cation SF2- sulfur difluoride anion
CS2 Carbon disulfide CS2+ Carbon disulfide cation CS2- Carbon disulfide anion
SSO Disulfur monoxide
SiS2 Silicon disulfide
S3 Sulfur trimer S3+ Sulfur trimer cation S3- Sulfur trimer anion
ClSO Sulfur chloride oxide
ClS2 Sulfur chloride
SCl2 Sulfur dichloride
GeS2 Germanium disulfide
   H3S+ Sulfonium cation
H2CS Thioformaldehyde H2CS+ thioformaldehyde cation H2CS- thioformaldehyde anion
HOSH hydrogen thioperoxide
HSCN thiocyanic acid
HNCS Isothiocyanic acid
   SO2H+ protonated sulfur dioxide
H2S2 Disulfane H2S2+ hydrogen disulfide cation
SO3 Sulfur trioxide SO3+ Sulfur trioxide cation SO3- Sulfur trioxide anion
F2SO Thionyl Fluoride
SF3 Sulfur trifluoride
S2N2 Disulfur dinitride
FSSF Difluorodisulfane
S2F2 Thio-thionyl fluoride
Cl2CS Thiophosgene
SOCl2 thionyl chloride
S2Cl2 Disulfur dichloride
CH3S thiomethoxy
   H2CSH+ Thioformaldehyde, protonated
NH2SH Thiohydroxylamine
NH3S sulfidoazane
     SO4-- sulfate
SO2F2 Sulfuryl fluoride
HSSSH trisulfane
SF4 Sulfur tetrafluoride
SO2Cl2 Sulfuryl chloride
CH3SH Methanethiol CH3SH+ Methanethiol cation
H2SO3 Sulfurous acid
     HSO4- bisulfate anion
HSO3F Fluorosulfonic acid
MgSO4 Magnesium Sulfate
SF5 Sulfur pentafluoride SF5+ pentafluoro sulfur cation
SOF4 Sulfur tetrafluoride oxide
   CH3SH2+ protonated methylsulfide
C2H4S Thiirane
CH2CHSH Ethenethiol
CH3CHS Thioacetaldehyde
H2SO4 Sulfuric acid
SF6 Sulfur Hexafluoride
SF5Cl sulfur chloropentafluoride
NH2CSNH2 Thiourea
S4N4 Tetrasulfur tetranitride
S8 Octasulfur
CH3CH2SH ethanethiol
CH3SCH3 Dimethyl sulfide
C4H4S Thiophene
C3H6S Thietane
C3H6S Thiirane, methyl-
CH3CSCH3 Thioacetone
CH3SOCH3 Dimethyl sulfoxide
CH5N3S Hydrazinecarbothioamide
CH2SHCH2SH 1,2-Ethanedithiol
CH3SSCH3 Disulfide, dimethyl
CH3SO2NH2 methanesulfonamide
C3H4O2S 2H-Thiete-1,1-dioxide
C2H4N2S2 Ethanedithioamide
C3H4S3 1,3-Dithiolane-2-thione
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)-
CH2CHSCHCH2 Divinyl sulfide
C4H6S Thiophene, 2,3-dihydro-
C4H6S Thiophene, 2,5-dihydro-
C2H6O2S Dimethyl sulfone
C4H5NS 4-Methylthiazole
CH3SSSCH3 dimethyl trisulfide
CH3CHSHCH3 2-Propanethiol
C3H7SH 1-Propanethiol
CH3SCH2CH3 Ethane, (methylthio)-
C5H6S Thiophene, 2-methyl-
C5H6S Thiophene, 3-methyl-
C4H6OS Dihydro-3-(2H)-thiophenone
C4H6OS Dihydro-2-(3H)-thiophenone
C4H6OS Vinyl sulfoxide
C4H6OS 4,5-dihydrothiophene-3-ol
C4H6OS 2,5-dihydrothiophene-3-ol
C4H6OS 4,5-dihydrothiophene-2-ol
C4H6OS 2,3-dihydrothiophene-2-ol
CH6N4S Carbonothioic dihydrazide
C2H6O3S Sulfurous acid, dimethyl ester
C3H6S3 1,3,5-Trithiane
C3H6S3 Carbonotrithioic acid, dimethyl ester
C4H8S Thiophene, tetrahydro-
C3H8S2 1,3-Propanedithiol
C4H8OS s-Ethyl thioacetate
C3H8O2S (Methylsulfonyl)ethane
C(CH3)3SH 2-Propanethiol, 2-methyl-
C4H9SH 1-Butanethiol
C2H5SC2H5 Diethyl sulfide
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl-
CH3CH(SH)CH2CH3 2-Butanethiol
CH3C(SCH3)HCH3 Propane, 2-(methylthio)-
C5H10S 2H-Thiopyran, tetrahydro-
C5H10S Cyclopentanethiol
C5H10S Thiophene, tetrahydro-2-methyl-
C5H10S Thiophene, tetrahydro-3-methyl-
C5H10S 3-Ethylthio-1-propene
C4H10OS Diethyl sulfoxide
C4H10S2 1,4-Butanedithiol
C5H12S 1-Pentanethiol
C5H12S 1-Butanethiol, 3-methyl-
C5H12S Butane, 1-(methylthio)-
C5H12S 1-Propanethiol, 2,2-dimethyl-
C5H12S 2-Butanethiol, 2-methyl-
C5H12S 1-Butanethiol, 2-methyl-
C5H12S 2-Butanethiol, 3-methyl-
C5H12S Ethyl propyl sulfide
C5H12S Propane, 2-(ethylthio)-
C5H12S Propane, 2-methyl-2-(methylthio)-