3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid

C12H14O3S — CID 170478901

IUPAC3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1C=CCCS
InChIInChI=1S/C12H14O3S/c1-15-11-8-10(12(13)14)6-5-9(11)4-2-3-7-16/h2,4-6,8,16H,3,7H2,1H3,(H,13,14)
InChIKeyUMIICBDCNWIBCU-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.73
Rot. Bonds5

About 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid

3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid (PubChem CID 170478901) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
PubChem CID170478901
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid
SMILESCOc1cc(C(=O)O)ccc1C=CCCS
InChIInChI=1S/C12H14O3S/c1-15-11-8-10(12(13)14)6-5-9(11)4-2-3-7-16/h2,4-6,8,16H,3,7H2,1H3,(H,13,14)
InChIKeyUMIICBDCNWIBCU-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
4-(4-bromobut-1-enyl)-3-methoxybenzoic acid
CID 170498008
4-(2-methoxy-4-methylphenyl)but-3-ene-1-thiol
CID 170478230
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
1-[3-chloro-4-(4-sulfanylbut-1-enyl)phenyl]ethanone
CID 170478621
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-hydroxy-5-methoxy-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478897
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid?
The IUPAC name of 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid (CID 170478901) is 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid.
What is the SMILES notation for 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid?
The canonical SMILES for 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid is COc1cc(C(=O)O)ccc1C=CCCS.
What is the InChIKey of 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid?
The InChIKey is UMIICBDCNWIBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-15-11-8-10(12(13)14)6-5-9(11)4-2-3-7-16/h2,4-6,8,16H,3,7H2,1H3,(H,13,14).
What are the key properties of 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid?
3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-sulfanylbut-1-enyl)benzoic acid is sourced from PubChem (CID 170478901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).