3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid

C14H16O4S — CID 170480695

IUPAC3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
SMILESCOc1c(C=CCCSC(C)=O)cccc1C(=O)O
InChIInChI=1S/C14H16O4S/c1-10(15)19-9-4-3-6-11-7-5-8-12(14(16)17)13(11)18-2/h3,5-8H,4,9H2,1-2H3,(H,16,17)
InChIKeyNVRBRZZCSRVSIY-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.08
Rot. Bonds6

About 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid

3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid (PubChem CID 170480695) has the molecular formula C14H16O4S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
PubChem CID170480695
Molecular FormulaC14H16O4S
Molecular Weight280.35 g/mol
Exact Mass280.08
IUPAC Name3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
SMILESCOc1c(C=CCCSC(C)=O)cccc1C(=O)O
InChIInChI=1S/C14H16O4S/c1-10(15)19-9-4-3-6-11-7-5-8-12(14(16)17)13(11)18-2/h3,5-8H,4,9H2,1-2H3,(H,16,17)
InChIKeyNVRBRZZCSRVSIY-UHFFFAOYSA-N
XLogP3.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
CID 170484118
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
2-(4-acetylsulfanylbut-1-enyl)-3-aminobenzoic acid
CID 170480547
S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
CID 170480099
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 170480895
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
CID 170500066

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid?
The IUPAC name of 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid (CID 170480695) is 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid.
What is the SMILES notation for 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid?
The canonical SMILES for 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid is COc1c(C=CCCSC(C)=O)cccc1C(=O)O.
What is the InChIKey of 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid?
The InChIKey is NVRBRZZCSRVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-10(15)19-9-4-3-6-11-7-5-8-12(14(16)17)13(11)18-2/h3,5-8H,4,9H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid?
3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid has a molecular weight of 280.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid is sourced from PubChem (CID 170480695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).