2-(3-methoxyphenyl)-3-sulfanylpropanoic acid

C10H12O3S — CID 117243551

IUPAC2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
SMILESCOc1cccc(C(CS)C(=O)O)c1
InChIInChI=1S/C10H12O3S/c1-13-8-4-2-3-7(5-8)9(6-14)10(11)12/h2-5,9,14H,6H2,1H3,(H,11,12)
InChIKeyODPPMWJGUITDQK-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.79
Rot. Bonds4

About 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid

2-(3-methoxyphenyl)-3-sulfanylpropanoic acid (PubChem CID 117243551) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
PubChem CID117243551
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-(3-methoxyphenyl)-3-sulfanylpropanoic acid
SMILESCOc1cccc(C(CS)C(=O)O)c1
InChIInChI=1S/C10H12O3S/c1-13-8-4-2-3-7(5-8)9(6-14)10(11)12/h2-5,9,14H,6H2,1H3,(H,11,12)
InChIKeyODPPMWJGUITDQK-UHFFFAOYSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.79
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

(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
5-amino-2-(3-methoxyphenyl)pentanoic acid
CID 112511837
4-amino-2-(3-methoxyphenyl)-4-oxobutanoic acid
CID 141007256
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
2-(3-methoxyphenyl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82141396
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-(3-methoxyphenyl)propane-1-thiol
CID 20523012
3-cyclopentyl-2-(3-methoxyphenyl)propanoic acid
CID 22315267
(2S)-4-[di(propan-2-yl)amino]-2-(3-methoxyphenyl)butanoic acid
CID 27282104
(2R)-3-(2,2-dimethylpropanoylamino)-2-(3-methoxyphenyl)propanoic acid
CID 97262837
2-(3-methoxyphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 82095275

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid (CID 117243551) is 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid is COc1cccc(C(CS)C(=O)O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid?
The InChIKey is ODPPMWJGUITDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-13-8-4-2-3-7(5-8)9(6-14)10(11)12/h2-5,9,14H,6H2,1H3,(H,11,12).
What are the key properties of 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid?
2-(3-methoxyphenyl)-3-sulfanylpropanoic acid has a molecular weight of 212.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 117243551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).