(3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one

C21H14Cl2O2S — CID 134936355

IUPAC(3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one
SMILESCc1ccc2c(c1)C(=O)O[C@]2(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2O2S/c1-13-2-11-19-18(12-13)20(24)25-21(19,14-3-5-15(22)6-4-14)26-17-9-7-16(23)8-10-17/h2-12H,1H3/t21-/m0/s1
InChIKeyFIFWSNDJEDFAAE-NRFANRHFSA-N
MW401.31 g/mol
LogP6.47
Rot. Bonds3

About (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one

(3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one (PubChem CID 134936355) has the molecular formula C21H14Cl2O2S and a molecular weight of 401.31 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one
PubChem CID134936355
Molecular FormulaC21H14Cl2O2S
Molecular Weight401.31 g/mol
Exact Mass400.01
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one
SMILESCc1ccc2c(c1)C(=O)O[C@]2(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2O2S/c1-13-2-11-19-18(12-13)20(24)25-21(19,14-3-5-15(22)6-4-14)26-17-9-7-16(23)8-10-17/h2-12H,1H3/t21-/m0/s1
InChIKeyFIFWSNDJEDFAAE-NRFANRHFSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one (CID 134936355) is (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one is Cc1ccc2c(c1)C(=O)O[C@]2(Sc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one?
The InChIKey is FIFWSNDJEDFAAE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H14Cl2O2S/c1-13-2-11-19-18(12-13)20(24)25-21(19,14-3-5-15(22)6-4-14)26-17-9-7-16(23)8-10-17/h2-12H,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one?
(3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one has a molecular weight of 401.31 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-6-methyl-2-benzofuran-1-one is sourced from PubChem (CID 134936355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).