2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone

C16H10BrClO2S — CID 115574602

IUPAC2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone
SMILESO=C(CSc1ccccc1Br)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H10BrClO2S/c17-12-3-1-2-4-16(12)21-9-13(19)15-8-10-7-11(18)5-6-14(10)20-15/h1-8H,9H2
InChIKeyOERIAAYWLNKQIO-UHFFFAOYSA-N
MW381.68 g/mol
LogP5.82
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone

2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone (PubChem CID 115574602) has the molecular formula C16H10BrClO2S and a molecular weight of 381.68 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone
PubChem CID115574602
Molecular FormulaC16H10BrClO2S
Molecular Weight381.68 g/mol
Exact Mass379.93
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone
SMILESO=C(CSc1ccccc1Br)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H10BrClO2S/c17-12-3-1-2-4-16(12)21-9-13(19)15-8-10-7-11(18)5-6-14(10)20-15/h1-8H,9H2
InChIKeyOERIAAYWLNKQIO-UHFFFAOYSA-N
XLogP5.82
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.68
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone (CID 115574602) is 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone is O=C(CSc1ccccc1Br)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone?
The InChIKey is OERIAAYWLNKQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClO2S/c17-12-3-1-2-4-16(12)21-9-13(19)15-8-10-7-11(18)5-6-14(10)20-15/h1-8H,9H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone?
2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone has a molecular weight of 381.68 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(5-chloro-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 115574602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).