phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol

C20H18S2 — CID 10403885

IUPACphenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
SMILESSC(c1ccccc1)c1ccc(C(S)c2ccccc2)cc1
InChIInChI=1S/C20H18S2/c21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16/h1-14,19-22H
InChIKeyGAHPBCXFQRSQMA-UHFFFAOYSA-N
MW322.50 g/mol
LogP5.72
Rot. Bonds4

About phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol

phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol (PubChem CID 10403885) has the molecular formula C20H18S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol.

Molecular Properties

Compound Namephenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
PubChem CID10403885
Molecular FormulaC20H18S2
Molecular Weight322.50 g/mol
Exact Mass322.08
IUPAC Namephenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
SMILESSC(c1ccccc1)c1ccc(C(S)c2ccccc2)cc1
InChIInChI=1S/C20H18S2/c21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16/h1-14,19-22H
InChIKeyGAHPBCXFQRSQMA-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol?
The IUPAC name of phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol (CID 10403885) is phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol.
What is the SMILES notation for phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol?
The canonical SMILES for phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol is SC(c1ccccc1)c1ccc(C(S)c2ccccc2)cc1.
What is the InChIKey of phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol?
The InChIKey is GAHPBCXFQRSQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S2/c21-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(22)16-9-5-2-6-10-16/h1-14,19-22H.
What are the key properties of phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol?
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol has a molecular weight of 322.50 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol is sourced from PubChem (CID 10403885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).