1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane

C21H24S2 — CID 158378208

IUPAC1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
SMILESCC.[3H]C.c1ccc(Sc2ccc(Sc3ccccc3)cc2)cc1
InChIInChI=1S/C18H14S2.C2H6.CH4/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-2;/h1-14H;1-2H3;1H4/i;;1T
InChIKeyGVLRSIBFXBCMIK-ZDNREJLISA-N
MW342.57 g/mol
LogP7.65
Rot. Bonds4

About 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane

1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane (PubChem CID 158378208) has the molecular formula C21H24S2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane.

Molecular Properties

Compound Name1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
PubChem CID158378208
Molecular FormulaC21H24S2
Molecular Weight342.57 g/mol
Exact Mass342.14
IUPAC Name1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane
SMILESCC.[3H]C.c1ccc(Sc2ccc(Sc3ccccc3)cc2)cc1
InChIInChI=1S/C18H14S2.C2H6.CH4/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-2;/h1-14H;1-2H3;1H4/i;;1T
InChIKeyGVLRSIBFXBCMIK-ZDNREJLISA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 66690055
CID 66690055
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CID 175087336
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4-[4-[4-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzenethiol
CID 102317381
ethanethiol;phenylsulfanylbenzene
CID 174826904
dichlororuthenium;phenylsulfanylbenzene
CID 18541858
1,3-bis[(3-phenylsulfanylphenyl)sulfanyl]benzene
CID 21413042
phenyl-bis(4-phenylsulfanylphenyl)sulfanium
CID 21049843
1-(methylsulfanylmethyl)-4-phenylsulfanylbenzene
CID 143570117
1-(2-bromoethyl)-4-phenylsulfanylbenzene
CID 174361332
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763
1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene
CID 102005676

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane?
The IUPAC name of 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane (CID 158378208) is 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane.
What is the SMILES notation for 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane?
The canonical SMILES for 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane is CC.[3H]C.c1ccc(Sc2ccc(Sc3ccccc3)cc2)cc1.
What is the InChIKey of 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane?
The InChIKey is GVLRSIBFXBCMIK-ZDNREJLISA-N. The full InChI is InChI=1S/C18H14S2.C2H6.CH4/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16;1-2;/h1-14H;1-2H3;1H4/i;;1T.
What are the key properties of 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane?
1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane has a molecular weight of 342.57 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(phenylsulfanyl)benzene;ethane;tritiomethane is sourced from PubChem (CID 158378208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).