2-methyl-3-phenylsulfanylpropanoic acid

C10H12O2S — CID 12759329

IUPAC2-methyl-3-phenylsulfanylpropanoic acid
SMILESCC(CSc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKeyUFPQPCFCVBHXFQ-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.50
Rot. Bonds4

About 2-methyl-3-phenylsulfanylpropanoic acid

2-methyl-3-phenylsulfanylpropanoic acid (PubChem CID 12759329) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanylpropanoic acid
PubChem CID12759329
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-methyl-3-phenylsulfanylpropanoic acid
SMILESCC(CSc1ccccc1)C(=O)O
InChIInChI=1S/C10H12O2S/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKeyUFPQPCFCVBHXFQ-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanylpropanoic acid?
The IUPAC name of 2-methyl-3-phenylsulfanylpropanoic acid (CID 12759329) is 2-methyl-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-3-phenylsulfanylpropanoic acid?
The canonical SMILES for 2-methyl-3-phenylsulfanylpropanoic acid is CC(CSc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-phenylsulfanylpropanoic acid?
The InChIKey is UFPQPCFCVBHXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(10(11)12)7-13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12).
What are the key properties of 2-methyl-3-phenylsulfanylpropanoic acid?
2-methyl-3-phenylsulfanylpropanoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 12759329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).