3-(3-sulfanylprop-1-ynyl)benzoic acid

C10H8O2S — CID 169486382

IUPAC3-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESO=C(O)c1cccc(C#CCS)c1
InChIInChI=1S/C10H8O2S/c11-10(12)9-5-1-3-8(7-9)4-2-6-13/h1,3,5,7,13H,6H2,(H,11,12)
InChIKeyXARPGRPCUKBMBF-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.67
Rot. Bonds1

About 3-(3-sulfanylprop-1-ynyl)benzoic acid

3-(3-sulfanylprop-1-ynyl)benzoic acid (PubChem CID 169486382) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-(3-sulfanylprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name3-(3-sulfanylprop-1-ynyl)benzoic acid
PubChem CID169486382
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name3-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESO=C(O)c1cccc(C#CCS)c1
InChIInChI=1S/C10H8O2S/c11-10(12)9-5-1-3-8(7-9)4-2-6-13/h1,3,5,7,13H,6H2,(H,11,12)
InChIKeyXARPGRPCUKBMBF-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.67
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'}

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Related Compounds

3-(3-sulfanylprop-1-ynyl)benzohydrazide
CID 169486919
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3-(3-phenylphenyl)prop-2-yne-1-thiol
CID 169487323
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
CID 169487328
3-ethynylbenzoic acid
CID 15897047
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylprop-1-ynyl)benzoic acid?
The IUPAC name of 3-(3-sulfanylprop-1-ynyl)benzoic acid (CID 169486382) is 3-(3-sulfanylprop-1-ynyl)benzoic acid.
What is the SMILES notation for 3-(3-sulfanylprop-1-ynyl)benzoic acid?
The canonical SMILES for 3-(3-sulfanylprop-1-ynyl)benzoic acid is O=C(O)c1cccc(C#CCS)c1.
What is the InChIKey of 3-(3-sulfanylprop-1-ynyl)benzoic acid?
The InChIKey is XARPGRPCUKBMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c11-10(12)9-5-1-3-8(7-9)4-2-6-13/h1,3,5,7,13H,6H2,(H,11,12).
What are the key properties of 3-(3-sulfanylprop-1-ynyl)benzoic acid?
3-(3-sulfanylprop-1-ynyl)benzoic acid has a molecular weight of 192.24 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylprop-1-ynyl)benzoic acid is sourced from PubChem (CID 169486382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).