3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid

C13H16O3S — CID 77065362

IUPAC3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCCSCc1cc(OC)ccc1C=CC(=O)O
InChIInChI=1S/C13H16O3S/c1-3-17-9-11-8-12(16-2)6-4-10(11)5-7-13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyZDBWRXCALHOUAD-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.05
Rot. Bonds6

About 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid

3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 77065362) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID77065362
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCCSCc1cc(OC)ccc1C=CC(=O)O
InChIInChI=1S/C13H16O3S/c1-3-17-9-11-8-12(16-2)6-4-10(11)5-7-13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyZDBWRXCALHOUAD-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic 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-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065441
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77065366
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
3-[4-methoxy-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 77065371
3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065316
(E)-3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 65326665
2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 70284395
3-[4-methoxy-2-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065455

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid (CID 77065362) is 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid is CCSCc1cc(OC)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ZDBWRXCALHOUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-17-9-11-8-12(16-2)6-4-10(11)5-7-13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid?
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 252.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77065362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).