5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid

C11H10O2S — CID 169486836

IUPAC5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESCc1ccc(C#CCS)c(C(=O)O)c1
InChIInChI=1S/C11H10O2S/c1-8-4-5-9(3-2-6-14)10(7-8)11(12)13/h4-5,7,14H,6H2,1H3,(H,12,13)
InChIKeySIPVTEWHBUGGCB-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.97
Rot. Bonds1

About 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid

5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid (PubChem CID 169486836) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
PubChem CID169486836
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESCc1ccc(C#CCS)c(C(=O)O)c1
InChIInChI=1S/C11H10O2S/c1-8-4-5-9(3-2-6-14)10(7-8)11(12)13/h4-5,7,14H,6H2,1H3,(H,12,13)
InChIKeySIPVTEWHBUGGCB-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(3-sulfanylprop-1-ynyl)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-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
2-cyano-5-methylbenzoic acid
CID 66570727
4-methyl-2-(3-sulfanylprop-1-ynyl)phenol
CID 169486152
3-(4-methyl-2-nitrophenyl)prop-2-yne-1-thiol
CID 169487001
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486783
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
CID 169486863
2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
CID 170471847
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid?
The IUPAC name of 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid (CID 169486836) is 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid?
The canonical SMILES for 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid is Cc1ccc(C#CCS)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid?
The InChIKey is SIPVTEWHBUGGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-8-4-5-9(3-2-6-14)10(7-8)11(12)13/h4-5,7,14H,6H2,1H3,(H,12,13).
What are the key properties of 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid?
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid has a molecular weight of 206.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid is sourced from PubChem (CID 169486836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).