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

C12H14O2S — CID 170478610

IUPAC5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCc1ccc(C=CCCS)c(C(=O)O)c1
InChIInChI=1S/C12H14O2S/c1-9-5-6-10(4-2-3-7-15)11(8-9)12(13)14/h2,4-6,8,15H,3,7H2,1H3,(H,13,14)
InChIKeyCZCMLPNBBGSDFG-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.03
Rot. Bonds4

About 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid

5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid (PubChem CID 170478610) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
PubChem CID170478610
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCc1ccc(C=CCCS)c(C(=O)O)c1
InChIInChI=1S/C12H14O2S/c1-9-5-6-10(4-2-3-7-15)11(8-9)12(13)14/h2,4-6,8,15H,3,7H2,1H3,(H,13,14)
InChIKeyCZCMLPNBBGSDFG-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-hydroxyprop-1-enyl)-5-methylbenzoic acid
CID 169453554
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478224
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478599
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230
4-(2-bromo-5-methylphenyl)but-3-ene-1-thiol
CID 170479367
3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478584
3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478901
4-(4-methylphenyl)but-3-ene-1-thiol
CID 170477722
5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499387
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid?
The IUPAC name of 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid (CID 170478610) is 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid?
The canonical SMILES for 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid is Cc1ccc(C=CCCS)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid?
The InChIKey is CZCMLPNBBGSDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-5-6-10(4-2-3-7-15)11(8-9)12(13)14/h2,4-6,8,15H,3,7H2,1H3,(H,13,14).
What are the key properties of 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid?
5-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 5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid is sourced from PubChem (CID 170478610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).