2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone

C16H19BrOS — CID 106651942

IUPAC2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone
SMILESO=C(CSc1ccc(Br)cc1)/C1=C/CCCCCC1
InChIInChI=1S/C16H19BrOS/c17-14-8-10-15(11-9-14)19-12-16(18)13-6-4-2-1-3-5-7-13/h6,8-11H,1-5,7,12H2/b13-6+
InChIKeyXQIBTPFONQBOBF-AWNIVKPZSA-N
MW339.30 g/mol
LogP5.39
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone

2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone (PubChem CID 106651942) has the molecular formula C16H19BrOS and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone
PubChem CID106651942
Molecular FormulaC16H19BrOS
Molecular Weight339.30 g/mol
Exact Mass338.03
IUPAC Name2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone
SMILESO=C(CSc1ccc(Br)cc1)/C1=C/CCCCCC1
InChIInChI=1S/C16H19BrOS/c17-14-8-10-15(11-9-14)19-12-16(18)13-6-4-2-1-3-5-7-13/h6,8-11H,1-5,7,12H2/b13-6+
InChIKeyXQIBTPFONQBOBF-AWNIVKPZSA-N
XLogP5.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone (CID 106651942) is 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone is O=C(CSc1ccc(Br)cc1)/C1=C/CCCCCC1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone?
The InChIKey is XQIBTPFONQBOBF-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H19BrOS/c17-14-8-10-15(11-9-14)19-12-16(18)13-6-4-2-1-3-5-7-13/h6,8-11H,1-5,7,12H2/b13-6+.
What are the key properties of 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone?
2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone has a molecular weight of 339.30 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone is sourced from PubChem (CID 106651942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).