1,4-bis(phenylsulfanylmethyl)benzene

C20H18S2 — CID 611565

IUPAC1,4-bis(phenylsulfanylmethyl)benzene
SMILESc1ccc(SCc2ccc(CSc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18S2/c1-3-7-19(8-4-1)21-15-17-11-13-18(14-12-17)16-22-20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyTTWDUMRLHQJUFV-UHFFFAOYSA-N
MW322.50 g/mol
LogP6.27
Rot. Bonds6

About 1,4-bis(phenylsulfanylmethyl)benzene

1,4-bis(phenylsulfanylmethyl)benzene (PubChem CID 611565) has the molecular formula C20H18S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1,4-bis(phenylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1,4-bis(phenylsulfanylmethyl)benzene
PubChem CID611565
Molecular FormulaC20H18S2
Molecular Weight322.50 g/mol
Exact Mass322.08
IUPAC Name1,4-bis(phenylsulfanylmethyl)benzene
SMILESc1ccc(SCc2ccc(CSc3ccccc3)cc2)cc1
InChIInChI=1S/C20H18S2/c1-3-7-19(8-4-1)21-15-17-11-13-18(14-12-17)16-22-20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyTTWDUMRLHQJUFV-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(phenylsulfanylmethyl)benzene?
The IUPAC name of 1,4-bis(phenylsulfanylmethyl)benzene (CID 611565) is 1,4-bis(phenylsulfanylmethyl)benzene.
What is the SMILES notation for 1,4-bis(phenylsulfanylmethyl)benzene?
The canonical SMILES for 1,4-bis(phenylsulfanylmethyl)benzene is c1ccc(SCc2ccc(CSc3ccccc3)cc2)cc1.
What is the InChIKey of 1,4-bis(phenylsulfanylmethyl)benzene?
The InChIKey is TTWDUMRLHQJUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S2/c1-3-7-19(8-4-1)21-15-17-11-13-18(14-12-17)16-22-20-9-5-2-6-10-20/h1-14H,15-16H2.
What are the key properties of 1,4-bis(phenylsulfanylmethyl)benzene?
1,4-bis(phenylsulfanylmethyl)benzene has a molecular weight of 322.50 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(phenylsulfanylmethyl)benzene is sourced from PubChem (CID 611565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).