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

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Related Compounds

1-(3-bromo-4-thiomorpholin-4-ylphenyl)ethanone
CID 62908802
3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 82799956
4-(4-acetyl-2-bromophenyl)-1,4-diazepan-2-one
CID 65361012
1-[3-bromo-4-(3-ethylpiperidin-1-yl)phenyl]ethanone
CID 62910168
1-[3-bromo-4-(1,3-dihydroisoindol-2-yl)phenyl]ethanone
CID 62908654
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromophenyl]ethanone
CID 63532498
3-amino-N,N-dimethyl-4-(1,4-thiazepan-4-yl)benzamide
CID 82993380
1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 61419831
1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
CID 165012746
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-bromophenyl]ethanone
CID 102726722
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132
1-(3-bromo-4-pyrrolidin-1-ylphenyl)propan-2-one
CID 117453199

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).