2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid

C11H13BrO3S — CID 134657497

IUPAC2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cccc(CCCBr)c1S
InChIInChI=1S/C11H13BrO3S/c12-6-2-4-7-3-1-5-8(10(7)16)9(13)11(14)15/h1,3,5,9,13,16H,2,4,6H2,(H,14,15)
InChIKeySHQDJKCDLJXQRQ-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.42
Rot. Bonds5

About 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid

2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid (PubChem CID 134657497) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
PubChem CID134657497
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cccc(CCCBr)c1S
InChIInChI=1S/C11H13BrO3S/c12-6-2-4-7-3-1-5-8(10(7)16)9(13)11(14)15/h1,3,5,9,13,16H,2,4,6H2,(H,14,15)
InChIKeySHQDJKCDLJXQRQ-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic 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

2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657241
2-[3-(3-bromopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656304
2-[3-(3-bromopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656729
2-[2-(3-bromopropyl)-6-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118802729
2-[2-(bromomethyl)-6-(3-bromopropyl)phenyl]-2-hydroxyacetic acid
CID 134656280
2-[2-(3-bromopropyl)-6-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 118814104
2-[2-(3-bromopropyl)-5-fluorophenyl]-2-hydroxyacetic acid
CID 118819646
2-[2-(3-bromopropyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 118831019
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657561
2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
CID 118819589
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118808378

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid (CID 134657497) is 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1cccc(CCCBr)c1S.
What is the InChIKey of 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid?
The InChIKey is SHQDJKCDLJXQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3S/c12-6-2-4-7-3-1-5-8(10(7)16)9(13)11(14)15/h1,3,5,9,13,16H,2,4,6H2,(H,14,15).
What are the key properties of 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid?
2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid has a molecular weight of 305.19 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).