4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene

Name: 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₀H₁₀BrF₃S — CID 163468337

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

IUPAC4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene

SMILESCCSC1=CCC(C(F)(F)F)=CC=C1Br

InChIInChI=1S/C10H10BrF3S/c1-2-15-9-6-4-7(10(12,13)14)3-5-8(9)11/h3,5-6H,2,4H2,1H3

InChIKeyBUMSZJKTJFSTNA-UHFFFAOYSA-N

MW299.16 g/mol

LogP4.79

Rot. Bonds2

About 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene

4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene (PubChem CID 163468337) has the molecular formula C₁₀H₁₀BrF₃S and a molecular weight of 299.16 g/mol. Its IUPAC name is 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name	4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene
PubChem CID	163468337
Molecular Formula	C₁₀H₁₀BrF₃S
Molecular Weight	299.16 g/mol
Exact Mass	297.96
IUPAC Name	4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene
SMILES	CCSC1=CCC(C(F)(F)F)=CC=C1Br
InChI	InChI=1S/C10H10BrF3S/c1-2-15-9-6-4-7(10(12,13)14)3-5-8(9)11/h3,5-6H,2,4H2,1H3
InChIKey	BUMSZJKTJFSTNA-UHFFFAOYSA-N
XLogP	4.79
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	2
Heavy Atoms	15
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.16
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene?

The IUPAC name of 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene (CID 163468337) is 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene.

What is the SMILES notation for 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene?

The canonical SMILES for 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene is CCSC1=CCC(C(F)(F)F)=CC=C1Br.

What is the InChIKey of 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene?

The InChIKey is BUMSZJKTJFSTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3S/c1-2-15-9-6-4-7(10(12,13)14)3-5-8(9)11/h3,5-6H,2,4H2,1H3.

What are the key properties of 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene?

4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene has a molecular weight of 299.16 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 163468337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 163468337 — identifiers, structure, computed properties (public domain)

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