3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid

C12H14O2S — CID 170478584

IUPAC3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCc1cccc(C(=O)O)c1C=CCCS
InChIInChI=1S/C12H14O2S/c1-9-5-4-7-11(12(13)14)10(9)6-2-3-8-15/h2,4-7,15H,3,8H2,1H3,(H,13,14)
InChIKeyDIDVGMMARUOMOP-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.03
Rot. Bonds4

About 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid

3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid (PubChem CID 170478584) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
PubChem CID170478584
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCc1cccc(C(=O)O)c1C=CCCS
InChIInChI=1S/C12H14O2S/c1-9-5-4-7-11(12(13)14)10(9)6-2-3-8-15/h2,4-7,15H,3,8H2,1H3,(H,13,14)
InChIKeyDIDVGMMARUOMOP-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-enyl)-3-methylbenzoic acid
CID 169463784
3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479211
2-(3-acetylsulfanylprop-1-enyl)-3-methylbenzoic acid
CID 169457468
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
3-(2,6-dimethylphenyl)prop-2-ene-1-thiol
CID 169454689
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
3-methyl-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803345
2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
CID 170480547
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid?
The IUPAC name of 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid (CID 170478584) is 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid?
The canonical SMILES for 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid is Cc1cccc(C(=O)O)c1C=CCCS.
What is the InChIKey of 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid?
The InChIKey is DIDVGMMARUOMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-5-4-7-11(12(13)14)10(9)6-2-3-8-15/h2,4-7,15H,3,8H2,1H3,(H,13,14).
What are the key properties of 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid?
3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid has a molecular weight of 222.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid is sourced from PubChem (CID 170478584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).