3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one

C21H15ClO2S — CID 164670080

IUPAC3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one
SMILESO=C1OC(CSc2ccccc2)(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H15ClO2S/c22-16-12-10-15(11-13-16)21(14-25-17-6-2-1-3-7-17)19-9-5-4-8-18(19)20(23)24-21/h1-13H,14H2
InChIKeyNZAKHVANOMCDPF-UHFFFAOYSA-N
MW366.87 g/mol
LogP5.55
Rot. Bonds4

About 3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one

3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one (PubChem CID 164670080) has the molecular formula C21H15ClO2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one
PubChem CID164670080
Molecular FormulaC21H15ClO2S
Molecular Weight366.87 g/mol
Exact Mass366.05
IUPAC Name3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one
SMILESO=C1OC(CSc2ccccc2)(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H15ClO2S/c22-16-12-10-15(11-13-16)21(14-25-17-6-2-1-3-7-17)19-9-5-4-8-18(19)20(23)24-21/h1-13H,14H2
InChIKeyNZAKHVANOMCDPF-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.55
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-(phenylsulfanylmethyl)-2-benzofuran-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one (CID 164670080) is 3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one is O=C1OC(CSc2ccccc2)(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one?
The InChIKey is NZAKHVANOMCDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO2S/c22-16-12-10-15(11-13-16)21(14-25-17-6-2-1-3-7-17)19-9-5-4-8-18(19)20(23)24-21/h1-13H,14H2.
What are the key properties of 3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one?
3-(4-chlorophenyl)-3-(phenylsulfanylmethyl)-2-benzofuran-1-one has a molecular weight of 366.87 g/mol, XLogP of 5.55, 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-(phenylsulfanylmethyl)-2-benzofuran-1-one is sourced from PubChem (CID 164670080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).