3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid

C9H12ClNO2S — CID 10130862

IUPAC3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid
SMILESNCC(CS(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO2S/c10-9-3-1-7(2-4-9)8(5-11)6-14(12)13/h1-4,8H,5-6,11H2,(H,12,13)
InChIKeyNRAKQMOQGMIXRK-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.60
Rot. Bonds4

About 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid

3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid (PubChem CID 10130862) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid
PubChem CID10130862
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid
SMILESNCC(CS(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO2S/c10-9-3-1-7(2-4-9)8(5-11)6-14(12)13/h1-4,8H,5-6,11H2,(H,12,13)
InChIKeyNRAKQMOQGMIXRK-UHFFFAOYSA-N
XLogP1.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-2-(4-chlorophenyl)propane-1-sulfinic 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 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid?
The IUPAC name of 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid (CID 10130862) is 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid.
What is the SMILES notation for 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid?
The canonical SMILES for 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid is NCC(CS(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid?
The InChIKey is NRAKQMOQGMIXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c10-9-3-1-7(2-4-9)8(5-11)6-14(12)13/h1-4,8H,5-6,11H2,(H,12,13).
What are the key properties of 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid?
3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid has a molecular weight of 233.72 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-chlorophenyl)propane-1-sulfinic acid is sourced from PubChem (CID 10130862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).