4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid

C10H7ClO2S — CID 169486802

IUPAC4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1C#CCS
InChIInChI=1S/C10H7ClO2S/c11-8-3-4-9(10(12)13)7(6-8)2-1-5-14/h3-4,6,14H,5H2,(H,12,13)
InChIKeyJALNHIFGRWHEAN-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.32
Rot. Bonds1

About 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid

4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid (PubChem CID 169486802) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid
PubChem CID169486802
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1C#CCS
InChIInChI=1S/C10H7ClO2S/c11-8-3-4-9(10(12)13)7(6-8)2-1-5-14/h3-4,6,14H,5H2,(H,12,13)
InChIKeyJALNHIFGRWHEAN-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.32
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

2-(4-bromobut-1-ynyl)-4-chlorobenzoic acid
CID 170466342
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486559
5-methyl-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486836
2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486783
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
2-(3-hydroxyprop-1-ynyl)-4-nitrobenzoic acid
CID 169485707
4-chloro-2-(cyanomethyl)benzoic acid
CID 12603203
2-(4-amino-4-oxobut-1-ynyl)-4-fluorobenzoic acid
CID 170473305
2-acetyl-5-chlorobenzoic acid
CID 11229391
2-carbamoyl-5-chlorobenzoic acid
CID 57087443
2-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485190

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid?
The IUPAC name of 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid (CID 169486802) is 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid is O=C(O)c1ccc(Cl)cc1C#CCS.
What is the InChIKey of 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid?
The InChIKey is JALNHIFGRWHEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c11-8-3-4-9(10(12)13)7(6-8)2-1-5-14/h3-4,6,14H,5H2,(H,12,13).
What are the key properties of 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid?
4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid has a molecular weight of 226.68 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid is sourced from PubChem (CID 169486802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).