2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid

C17H21ClO3S — CID 69321759

IUPAC2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)c1ccc(SC2CC2)c(Cl)c1
InChIInChI=1S/C17H21ClO3S/c18-15-10-12(1-4-16(15)22-13-2-3-13)14(17(19)20)9-11-5-7-21-8-6-11/h1,4,10-11,13-14H,2-3,5-9H2,(H,19,20)
InChIKeyZSOAGUHLSCFQFY-UHFFFAOYSA-N
MW340.87 g/mol
LogP4.58
Rot. Bonds6

About 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid

2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid (PubChem CID 69321759) has the molecular formula C17H21ClO3S and a molecular weight of 340.87 g/mol. Its IUPAC name is 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
PubChem CID69321759
Molecular FormulaC17H21ClO3S
Molecular Weight340.87 g/mol
Exact Mass340.09
IUPAC Name2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(CC1CCOCC1)c1ccc(SC2CC2)c(Cl)c1
InChIInChI=1S/C17H21ClO3S/c18-15-10-12(1-4-16(15)22-13-2-3-13)14(17(19)20)9-11-5-7-21-8-6-11/h1,4,10-11,13-14H,2-3,5-9H2,(H,19,20)
InChIKeyZSOAGUHLSCFQFY-UHFFFAOYSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.87
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic 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-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid?
The IUPAC name of 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid (CID 69321759) is 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid is O=C(O)C(CC1CCOCC1)c1ccc(SC2CC2)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid?
The InChIKey is ZSOAGUHLSCFQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO3S/c18-15-10-12(1-4-16(15)22-13-2-3-13)14(17(19)20)9-11-5-7-21-8-6-11/h1,4,10-11,13-14H,2-3,5-9H2,(H,19,20).
What are the key properties of 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid?
2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid has a molecular weight of 340.87 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyclopropylsulfanylphenyl)-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 69321759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).