2-(2-phenylcyclopropyl)sulfanylpropanoic acid

C12H14O2S — CID 116516547

IUPAC2-(2-phenylcyclopropyl)sulfanylpropanoic acid
SMILESCC(SC1CC1c1ccccc1)C(=O)O
InChIInChI=1S/C12H14O2S/c1-8(12(13)14)15-11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,13,14)
InChIKeyMMGDRCQLJQXWPJ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.75
Rot. Bonds4

About 2-(2-phenylcyclopropyl)sulfanylpropanoic acid

2-(2-phenylcyclopropyl)sulfanylpropanoic acid (PubChem CID 116516547) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(2-phenylcyclopropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-phenylcyclopropyl)sulfanylpropanoic acid
PubChem CID116516547
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-(2-phenylcyclopropyl)sulfanylpropanoic acid
SMILESCC(SC1CC1c1ccccc1)C(=O)O
InChIInChI=1S/C12H14O2S/c1-8(12(13)14)15-11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,13,14)
InChIKeyMMGDRCQLJQXWPJ-UHFFFAOYSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-phenylcyclopropyl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylcyclopropyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-phenylcyclopropyl)sulfanylpropanoic acid (CID 116516547) is 2-(2-phenylcyclopropyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-phenylcyclopropyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-phenylcyclopropyl)sulfanylpropanoic acid is CC(SC1CC1c1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-phenylcyclopropyl)sulfanylpropanoic acid?
The InChIKey is MMGDRCQLJQXWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-8(12(13)14)15-11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,13,14).
What are the key properties of 2-(2-phenylcyclopropyl)sulfanylpropanoic acid?
2-(2-phenylcyclopropyl)sulfanylpropanoic acid has a molecular weight of 222.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylcyclopropyl)sulfanylpropanoic acid is sourced from PubChem (CID 116516547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).