2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid

C13H18O3S — CID 63099476

IUPAC2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
SMILESCCOC(CCSc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H18O3S/c1-3-16-12(13(14)15)7-8-17-11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyNXZRXUOGLHCNTP-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.97
Rot. Bonds7

About 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid

2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid (PubChem CID 63099476) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
PubChem CID63099476
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
SMILESCCOC(CCSc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H18O3S/c1-3-16-12(13(14)15)7-8-17-11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyNXZRXUOGLHCNTP-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid?
The IUPAC name of 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid (CID 63099476) is 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid is CCOC(CCSc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid?
The InChIKey is NXZRXUOGLHCNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-16-12(13(14)15)7-8-17-11-6-4-5-10(2)9-11/h4-6,9,12H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid?
2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid has a molecular weight of 254.35 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 63099476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).