2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid

C14H18BrNO2S — CID 113371481

IUPAC2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCCN2CCCC2)ccc1Br
InChIInChI=1S/C14H18BrNO2S/c15-13-5-4-11(10-12(13)14(17)18)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H,17,18)
InChIKeyLUUNTWPULXSXHG-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.73
Rot. Bonds6

About 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid

2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid (PubChem CID 113371481) has the molecular formula C14H18BrNO2S and a molecular weight of 344.27 g/mol. Its IUPAC name is 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
PubChem CID113371481
Molecular FormulaC14H18BrNO2S
Molecular Weight344.27 g/mol
Exact Mass343.02
IUPAC Name2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(SCCCN2CCCC2)ccc1Br
InChIInChI=1S/C14H18BrNO2S/c15-13-5-4-11(10-12(13)14(17)18)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H,17,18)
InChIKeyLUUNTWPULXSXHG-UHFFFAOYSA-N
XLogP3.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic 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-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
2-bromo-5-(2-pyrrolidin-1-ylethylsulfinyl)benzoic acid
CID 114015206
1-(3-phenylsulfanylpropyl)piperidine;hydrochloride
CID 3038686
1-(6-phenylsulfanylhexyl)pyrrolidine
CID 11857934
piperidin-1-yl-[4-[4-(3-pyrrolidin-1-ylpropylsulfanyl)phenyl]oxan-4-yl]methanone
CID 68579012
2-bromo-5-(2-carboxy-2-methylpropyl)sulfanylbenzoic acid
CID 113371518
2-bromo-4-pentylsulfanylbenzoic acid
CID 107757912
2-bromo-5-(2-oxo-2-propan-2-yloxyethyl)sulfanylbenzoic acid
CID 113371497
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
2-bromo-5-(2-ethyl-2-hydroxybutyl)sulfanylbenzoic acid
CID 114491473
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
2-bromo-5-(2,2,2-trifluoroethoxymethylsulfanyl)benzoic acid
CID 106704481

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid?
The IUPAC name of 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid (CID 113371481) is 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid is O=C(O)c1cc(SCCCN2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid?
The InChIKey is LUUNTWPULXSXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S/c15-13-5-4-11(10-12(13)14(17)18)19-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2,(H,17,18).
What are the key properties of 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid?
2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid has a molecular weight of 344.27 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 113371481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).