3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid

C14H18O3S — CID 77065394

IUPAC3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCCCSCc1cc(OC)ccc1C=CC(=O)O
InChIInChI=1S/C14H18O3S/c1-3-8-18-10-12-9-13(17-2)6-4-11(12)5-7-14(15)16/h4-7,9H,3,8,10H2,1-2H3,(H,15,16)
InChIKeyQEJCGPLRUAJMGX-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.44
Rot. Bonds7

About 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid

3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 77065394) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID77065394
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESCCCSCc1cc(OC)ccc1C=CC(=O)O
InChIInChI=1S/C14H18O3S/c1-3-8-18-10-12-9-13(17-2)6-4-11(12)5-7-14(15)16/h4-7,9H,3,8,10H2,1-2H3,(H,15,16)
InChIKeyQEJCGPLRUAJMGX-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(2-methylsulfonylethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065441
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
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
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 77065435
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-[4-methoxy-2-(2-methylpentoxy)phenyl]prop-2-enoic acid
CID 76937903
(E)-3-[4-methoxy-2-[2-methyl-3-[methyl-bis(trimethylsilyloxy)silyl]propyl]phenyl]prop-2-enoic acid
CID 70253109
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 77065394) is 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid is CCCSCc1cc(OC)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is QEJCGPLRUAJMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-8-18-10-12-9-13(17-2)6-4-11(12)5-7-14(15)16/h4-7,9H,3,8,10H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid?
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 266.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77065394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).