1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone

C13H16BrNOS — CID 55133227

IUPAC1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCSCC2)c(Br)c1
InChIInChI=1S/C13H16BrNOS/c1-10(16)11-3-4-13(12(14)9-11)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8H2,1H3
InChIKeyGZADNYGLXSYOFP-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.60
Rot. Bonds2

About 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone

1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone (PubChem CID 55133227) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone
PubChem CID55133227
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCSCC2)c(Br)c1
InChIInChI=1S/C13H16BrNOS/c1-10(16)11-3-4-13(12(14)9-11)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8H2,1H3
InChIKeyGZADNYGLXSYOFP-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]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 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone (CID 55133227) is 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCCSCC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone?
The InChIKey is GZADNYGLXSYOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-10(16)11-3-4-13(12(14)9-11)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone?
1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone has a molecular weight of 314.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone is sourced from PubChem (CID 55133227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).