2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid

C12H16O5S — CID 54919137

IUPAC2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(OC)cc1CC(S)C(=O)O
InChIInChI=1S/C12H16O5S/c1-15-8-6-10(17-3)9(16-2)4-7(8)5-11(18)12(13)14/h4,6,11,18H,5H2,1-3H3,(H,13,14)
InChIKeyIDIRHVXLWQSGNS-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.64
Rot. Bonds6

About 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid

2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 54919137) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid
PubChem CID54919137
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(OC)cc1CC(S)C(=O)O
InChIInChI=1S/C12H16O5S/c1-15-8-6-10(17-3)9(16-2)4-7(8)5-11(18)12(13)14/h4,6,11,18H,5H2,1-3H3,(H,13,14)
InChIKeyIDIRHVXLWQSGNS-UHFFFAOYSA-N
XLogP1.64
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(5-ethoxy-2,4-dimethoxyphenyl)propanoic acid
CID 117426372
3-(3,5-dimethoxyphenyl)-2-sulfanylpropanoic acid
CID 60795029
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067
2-amino-3-(2,4,5-trimethoxyphenyl)propanehydrazide
CID 116848669
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
1-amino-3-(2,4,5-trimethoxyphenyl)propan-2-ol
CID 112518377
bis(2-phenylethyl) 2-[(2,4,5-trimethoxyphenyl)methyl]propanedioate
CID 66702479
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
2-amino-2-[4-(fluoromethyl)-2,5-dimethoxyphenyl]acetic acid
CID 117359338
(2S)-2-amino-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119271842

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid (CID 54919137) is 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid is COc1cc(OC)c(OC)cc1CC(S)C(=O)O.
What is the InChIKey of 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is IDIRHVXLWQSGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-15-8-6-10(17-3)9(16-2)4-7(8)5-11(18)12(13)14/h4,6,11,18H,5H2,1-3H3,(H,13,14).
What are the key properties of 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid?
2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 272.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-3-(2,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 54919137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).