4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol

C19H17PS2 — CID 142944863

IUPAC4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol
SMILESCc1ccc(P(=S)(c2ccccc2)c2ccc(S)cc2)cc1
InChIInChI=1S/C19H17PS2/c1-15-7-9-17(10-8-15)20(22,16-5-3-2-4-6-16)18-11-13-19(21)14-12-18/h2-14,21H,1H3
InChIKeyYDEAMFCQVCPPRS-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.04
Rot. Bonds3

About 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol

4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol (PubChem CID 142944863) has the molecular formula C19H17PS2 and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol.

Molecular Properties

Compound Name4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol
PubChem CID142944863
Molecular FormulaC19H17PS2
Molecular Weight340.45 g/mol
Exact Mass340.05
IUPAC Name4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol
SMILESCc1ccc(P(=S)(c2ccccc2)c2ccc(S)cc2)cc1
InChIInChI=1S/C19H17PS2/c1-15-7-9-17(10-8-15)20(22,16-5-3-2-4-6-16)18-11-13-19(21)14-12-18/h2-14,21H,1H3
InChIKeyYDEAMFCQVCPPRS-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol?
The IUPAC name of 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol (CID 142944863) is 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol.
What is the SMILES notation for 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol?
The canonical SMILES for 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol is Cc1ccc(P(=S)(c2ccccc2)c2ccc(S)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol?
The InChIKey is YDEAMFCQVCPPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17PS2/c1-15-7-9-17(10-8-15)20(22,16-5-3-2-4-6-16)18-11-13-19(21)14-12-18/h2-14,21H,1H3.
What are the key properties of 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol?
4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol has a molecular weight of 340.45 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)-phenylphosphinothioyl]benzenethiol is sourced from PubChem (CID 142944863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).