(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane

C11H16ClO2PS3 — CID 13081

IUPAC(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)SCSc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyVEDTXTNSFWUXGQ-UHFFFAOYSA-N
MW342.88 g/mol
LogP5.42
Rot. Bonds8

About (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane

(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane (PubChem CID 13081) has the molecular formula C11H16ClO2PS3 and a molecular weight of 342.88 g/mol. Its IUPAC name is (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane.

Molecular Properties

Compound Name(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
PubChem CID13081
Molecular FormulaC11H16ClO2PS3
Molecular Weight342.88 g/mol
Exact Mass341.97
IUPAC Name(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
SMILESCCOP(=S)(OCC)SCSc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyVEDTXTNSFWUXGQ-UHFFFAOYSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.88
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The IUPAC name of (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane (CID 13081) is (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane.
What is the SMILES notation for (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The canonical SMILES for (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane is CCOP(=S)(OCC)SCSc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
The InChIKey is VEDTXTNSFWUXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane?
(4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane has a molecular weight of 342.88 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane is sourced from PubChem (CID 13081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).