1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid

C11H12ClNO2S — CID 166938658

IUPAC1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid
SMILESCc1cc(Cl)cc(SN2CC(C(=O)O)C2)c1
InChIInChI=1S/C11H12ClNO2S/c1-7-2-9(12)4-10(3-7)16-13-5-8(6-13)11(14)15/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKeyRFGORQFXNMBLAF-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.67
Rot. Bonds3

About 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid

1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid (PubChem CID 166938658) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid
PubChem CID166938658
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid
SMILESCc1cc(Cl)cc(SN2CC(C(=O)O)C2)c1
InChIInChI=1S/C11H12ClNO2S/c1-7-2-9(12)4-10(3-7)16-13-5-8(6-13)11(14)15/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKeyRFGORQFXNMBLAF-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic 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 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid (CID 166938658) is 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid is Cc1cc(Cl)cc(SN2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid?
The InChIKey is RFGORQFXNMBLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-7-2-9(12)4-10(3-7)16-13-5-8(6-13)11(14)15/h2-4,8H,5-6H2,1H3,(H,14,15).
What are the key properties of 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid?
1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid has a molecular weight of 257.74 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylphenyl)sulfanylazetidine-3-carboxylic acid is sourced from PubChem (CID 166938658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).