2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid

C12H16O3S — CID 43091338

IUPAC2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid
SMILESCCOc1ccc(CSC(C)C(=O)O)cc1
InChIInChI=1S/C12H16O3S/c1-3-15-11-6-4-10(5-7-11)8-16-9(2)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
InChIKeyCWNGNPLKOGAWOW-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.79
Rot. Bonds6

About 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid

2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid (PubChem CID 43091338) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid
PubChem CID43091338
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid
SMILESCCOc1ccc(CSC(C)C(=O)O)cc1
InChIInChI=1S/C12H16O3S/c1-3-15-11-6-4-10(5-7-11)8-16-9(2)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
InChIKeyCWNGNPLKOGAWOW-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-ethoxyphenyl)methylsulfanyl]butanoic acid
CID 105353061
2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid
CID 21475697
2-benzylsulfanyl-N-[(4-ethoxyphenyl)methylideneamino]propanamide
CID 3110478
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
(2S)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172923
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 44581625
(2S)-3-(4-ethoxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138647481
(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 122560884
4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497496
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
(2R)-2-(diethylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 98822896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid (CID 43091338) is 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid is CCOc1ccc(CSC(C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid?
The InChIKey is CWNGNPLKOGAWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-15-11-6-4-10(5-7-11)8-16-9(2)12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid?
2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43091338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).