CID 174750501

C12H18NO2S- — CID 174750501

IUPAC—
SMILESC=Cc1ccc(CC)c(CC)c1.NS(=O)[O-]
InChIInChI=1S/C12H16.H3NO2S/c1-4-10-7-8-11(5-2)12(6-3)9-10;1-4(2)3/h4,7-9H,1,5-6H2,2-3H3;1H2,(H,2,3)/p-1
InChIKeyGZLBXWLUVZTXNW-UHFFFAOYSA-M
MW240.35 g/mol
LogP2.19
Rot. Bonds3

About CID 174750501

CID 174750501 (PubChem CID 174750501) has the molecular formula C12H18NO2S- and a molecular weight of 240.35 g/mol.

Molecular Properties

Compound NameCID 174750501
PubChem CID174750501
Molecular FormulaC12H18NO2S-
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name—
SMILESC=Cc1ccc(CC)c(CC)c1.NS(=O)[O-]
InChIInChI=1S/C12H16.H3NO2S/c1-4-10-7-8-11(5-2)12(6-3)9-10;1-4(2)3/h4,7-9H,1,5-6H2,2-3H3;1H2,(H,2,3)/p-1
InChIKeyGZLBXWLUVZTXNW-UHFFFAOYSA-M
XLogP2.19
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 174750501 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 CID 174750501?
The IUPAC name of CID 174750501 (CID 174750501) is not available.
What is the SMILES notation for CID 174750501?
The canonical SMILES for CID 174750501 is C=Cc1ccc(CC)c(CC)c1.NS(=O)[O-].
What is the InChIKey of CID 174750501?
The InChIKey is GZLBXWLUVZTXNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16.H3NO2S/c1-4-10-7-8-11(5-2)12(6-3)9-10;1-4(2)3/h4,7-9H,1,5-6H2,2-3H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 174750501?
CID 174750501 has a molecular weight of 240.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174750501 is sourced from PubChem (CID 174750501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).