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

C12H14O2S — CID 170478599

IUPAC2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCc1cc(C=CCCS)ccc1C(=O)O
InChIInChI=1S/C12H14O2S/c1-9-8-10(4-2-3-7-15)5-6-11(9)12(13)14/h2,4-6,8,15H,3,7H2,1H3,(H,13,14)
InChIKeyHIBNBJKDNYPROR-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.03
Rot. Bonds4

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

2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid (PubChem CID 170478599) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
PubChem CID170478599
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCc1cc(C=CCCS)ccc1C(=O)O
InChIInChI=1S/C12H14O2S/c1-9-8-10(4-2-3-7-15)5-6-11(9)12(13)14/h2,4-6,8,15H,3,7H2,1H3,(H,13,14)
InChIKeyHIBNBJKDNYPROR-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

1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone
CID 170497744
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
1-[2-chloro-5-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478619
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
3-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478584
[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
CID 170478236
4-(4-acetyl-3-methylphenyl)but-3-enoic acid
CID 170483854
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylbenzoic acid
CID 58390842
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
ethyl 2-fluoro-5-(4-sulfanylbut-1-enyl)benzoate
CID 170479152
2-(4-methylphenyl)-4-pent-1-enylbenzoic acid
CID 54094546

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid?
The IUPAC name of 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid (CID 170478599) is 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid?
The canonical SMILES for 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid is Cc1cc(C=CCCS)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid?
The InChIKey is HIBNBJKDNYPROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-8-10(4-2-3-7-15)5-6-11(9)12(13)14/h2,4-6,8,15H,3,7H2,1H3,(H,13,14).
What are the key properties of 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid?
2-methyl-4-(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 2-methyl-4-(4-sulfanylbut-1-enyl)benzoic acid is sourced from PubChem (CID 170478599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).