4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid

C13H16BrNO3S — CID 90198978

IUPAC4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(Sc2cccc(Br)c2)C(O)C1
InChIInChI=1S/C13H16BrNO3S/c14-9-3-1-4-10(7-9)19-12-5-2-6-15(13(17)18)8-11(12)16/h1,3-4,7,11-12,16H,2,5-6,8H2,(H,17,18)
InChIKeyUUXDESONDIQEMH-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.04
Rot. Bonds2

About 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid

4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid (PubChem CID 90198978) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid
PubChem CID90198978
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(Sc2cccc(Br)c2)C(O)C1
InChIInChI=1S/C13H16BrNO3S/c14-9-3-1-4-10(7-9)19-12-5-2-6-15(13(17)18)8-11(12)16/h1,3-4,7,11-12,16H,2,5-6,8H2,(H,17,18)
InChIKeyUUXDESONDIQEMH-UHFFFAOYSA-N
XLogP3.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol
CID 67808949
2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 97331088
3-(3-bromophenyl)sulfanyl-1-azabicyclo[2.2.2]octane
CID 10494278
3-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylic acid
CID 155391404
(3S)-1-[2-(3-bromophenyl)sulfanylacetyl]pyrrolidine-3-carboxamide
CID 97331093
3-[(3-bromophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 126697825
2-[1-(3-bromobenzoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198806
3-hydroxy-4-(4-hydroxyphenyl)sulfanylpyrrolidine-1-carboxylic acid
CID 18425778
6-(3-bromophenyl)sulfanyl-2,2-dimethylcyclohexan-1-amine
CID 79847622
4-amino-3-hydroxyazepane-1-carboxylic acid
CID 22036680
(3-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
CID 116819531

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid (CID 90198978) is 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid is O=C(O)N1CCCC(Sc2cccc(Br)c2)C(O)C1.
What is the InChIKey of 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid?
The InChIKey is UUXDESONDIQEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-9-3-1-4-10(7-9)19-12-5-2-6-15(13(17)18)8-11(12)16/h1,3-4,7,11-12,16H,2,5-6,8H2,(H,17,18).
What are the key properties of 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid?
4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfanyl-3-hydroxyazepane-1-carboxylic acid is sourced from PubChem (CID 90198978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).