2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol

C18H15OPS2 — CID 15409952

IUPAC2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol
SMILESO=P(c1ccccc1)(c1ccccc1S)c1ccccc1S
InChIInChI=1S/C18H15OPS2/c19-20(14-8-2-1-3-9-14,15-10-4-6-12-17(15)21)16-11-5-7-13-18(16)22/h1-13,21-22H
InChIKeyPFOPCYJXYTTWRT-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.90
Rot. Bonds3

About 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol

2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol (PubChem CID 15409952) has the molecular formula C18H15OPS2 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol.

Molecular Properties

Compound Name2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol
PubChem CID15409952
Molecular FormulaC18H15OPS2
Molecular Weight342.43 g/mol
Exact Mass342.03
IUPAC Name2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol
SMILESO=P(c1ccccc1)(c1ccccc1S)c1ccccc1S
InChIInChI=1S/C18H15OPS2/c19-20(14-8-2-1-3-9-14,15-10-4-6-12-17(15)21)16-11-5-7-13-18(16)22/h1-13,21-22H
InChIKeyPFOPCYJXYTTWRT-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol?
The IUPAC name of 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol (CID 15409952) is 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol.
What is the SMILES notation for 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol?
The canonical SMILES for 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol is O=P(c1ccccc1)(c1ccccc1S)c1ccccc1S.
What is the InChIKey of 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol?
The InChIKey is PFOPCYJXYTTWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15OPS2/c19-20(14-8-2-1-3-9-14,15-10-4-6-12-17(15)21)16-11-5-7-13-18(16)22/h1-13,21-22H.
What are the key properties of 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol?
2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol has a molecular weight of 342.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-(2-sulfanylphenyl)phosphoryl]benzenethiol is sourced from PubChem (CID 15409952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).