2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid

C11H10O3S — CID 169487139

IUPAC2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESCOc1cccc(C#CCS)c1C(=O)O
InChIInChI=1S/C11H10O3S/c1-14-9-6-2-4-8(5-3-7-15)10(9)11(12)13/h2,4,6,15H,7H2,1H3,(H,12,13)
InChIKeySAGCLVNVKHMPTP-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.67
Rot. Bonds2

About 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid

2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid (PubChem CID 169487139) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
PubChem CID169487139
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
SMILESCOc1cccc(C#CCS)c1C(=O)O
InChIInChI=1S/C11H10O3S/c1-14-9-6-2-4-8(5-3-7-15)10(9)11(12)13/h2,4,6,15H,7H2,1H3,(H,12,13)
InChIKeySAGCLVNVKHMPTP-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-6-methoxybenzoic acid
CID 170466678
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
2-[2-(3-sulfanylprop-1-ynyl)phenoxy]acetic acid
CID 169487125
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
3-(2-fluoro-6-methoxyphenyl)prop-2-yne-1-thiol
CID 169486419
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
2-methoxy-6-(2-methoxy-2-oxoethyl)benzoic acid
CID 11064066
3-(4-amino-2-methoxyphenyl)prop-2-yne-1-thiol
CID 169486653
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid?
The IUPAC name of 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid (CID 169487139) is 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid.
What is the SMILES notation for 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid?
The canonical SMILES for 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid is COc1cccc(C#CCS)c1C(=O)O.
What is the InChIKey of 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid?
The InChIKey is SAGCLVNVKHMPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-14-9-6-2-4-8(5-3-7-15)10(9)11(12)13/h2,4,6,15H,7H2,1H3,(H,12,13).
What are the key properties of 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid?
2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid has a molecular weight of 222.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid is sourced from PubChem (CID 169487139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).