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

Name: 2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₉BrOS — CID 106651942

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone
PubChem CID	106651942
Molecular Formula	C₁₆H₁₉BrOS
Molecular Weight	339.30 g/mol
Exact Mass	338.03
IUPAC Name	2-(4-bromophenyl)sulfanyl-1-[(1E)-cycloocten-1-yl]ethanone
SMILES	O=C(CSc1ccc(Br)cc1)/C1=C/CCCCCC1
InChI	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+
InChIKey	XQIBTPFONQBOBF-AWNIVKPZSA-N
XLogP	5.39
TPSA	17.07 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.30
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 106651942 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.