3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid

C11H14O3S — CID 43538137

IUPAC3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
SMILESCOc1cccc(SCC(C)C(=O)O)c1
InChIInChI=1S/C11H14O3S/c1-8(11(12)13)7-15-10-5-3-4-9(6-10)14-2/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyJMMSJEAWYLRZGM-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.51
Rot. Bonds5

About 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid

3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 43538137) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
PubChem CID43538137
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid
SMILESCOc1cccc(SCC(C)C(=O)O)c1
InChIInChI=1S/C11H14O3S/c1-8(11(12)13)7-15-10-5-3-4-9(6-10)14-2/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyJMMSJEAWYLRZGM-UHFFFAOYSA-N
XLogP2.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2R)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 92924453
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
ethyl 2-(4-methoxyphenyl)-3-(3-methoxyphenyl)sulfanylpropanoate
CID 22123590
1-(3-methoxyphenyl)sulfanylethanol
CID 53443542
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
1-amino-4-(3-methoxyphenyl)sulfanylbutan-2-ol
CID 64813407
2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496783
2-[3-(hydroxymethyl)phenyl]sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81134166

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid (CID 43538137) is 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid is COc1cccc(SCC(C)C(=O)O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is JMMSJEAWYLRZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-8(11(12)13)7-15-10-5-3-4-9(6-10)14-2/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid?
3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 43538137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).