3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one

C22H17ClO2S — CID 164670081

IUPAC3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one
SMILESCc1ccc(SCC2(c3ccc(Cl)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H17ClO2S/c1-15-6-12-18(13-7-15)26-14-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(24)25-22/h2-13H,14H2,1H3
InChIKeyUQHJSZUELVZBSJ-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.85
Rot. Bonds4

About 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one

3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one (PubChem CID 164670081) has the molecular formula C22H17ClO2S and a molecular weight of 380.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one
PubChem CID164670081
Molecular FormulaC22H17ClO2S
Molecular Weight380.90 g/mol
Exact Mass380.06
IUPAC Name3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one
SMILESCc1ccc(SCC2(c3ccc(Cl)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H17ClO2S/c1-15-6-12-18(13-7-15)26-14-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(24)25-22/h2-13H,14H2,1H3
InChIKeyUQHJSZUELVZBSJ-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one (CID 164670081) is 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one is Cc1ccc(SCC2(c3ccc(Cl)cc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one?
The InChIKey is UQHJSZUELVZBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO2S/c1-15-6-12-18(13-7-15)26-14-22(16-8-10-17(23)11-9-16)20-5-3-2-4-19(20)21(24)25-22/h2-13H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one?
3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one has a molecular weight of 380.90 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(4-methylphenyl)sulfanylmethyl]-2-benzofuran-1-one is sourced from PubChem (CID 164670081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).