CID 68539443

C8H13N2O2S- — CID 68539443

IUPAC—
SMILESCC(N)c1ccccc1.NS(=O)[O-]
InChIInChI=1S/C8H11N.H3NO2S/c1-7(9)8-5-3-2-4-6-8;1-4(2)3/h2-7H,9H2,1H3;1H2,(H,2,3)/p-1
InChIKeyILOBVMWFNVBQRT-UHFFFAOYSA-M
MW201.27 g/mol
LogP0.45
Rot. Bonds1

About CID 68539443

CID 68539443 (PubChem CID 68539443) has the molecular formula C8H13N2O2S- and a molecular weight of 201.27 g/mol.

Molecular Properties

Compound NameCID 68539443
PubChem CID68539443
Molecular FormulaC8H13N2O2S-
Molecular Weight201.27 g/mol
Exact Mass201.07
IUPAC Name—
SMILESCC(N)c1ccccc1.NS(=O)[O-]
InChIInChI=1S/C8H11N.H3NO2S/c1-7(9)8-5-3-2-4-6-8;1-4(2)3/h2-7H,9H2,1H3;1H2,(H,2,3)/p-1
InChIKeyILOBVMWFNVBQRT-UHFFFAOYSA-M
XLogP0.45
TPSA92.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 68539443?
The IUPAC name of CID 68539443 (CID 68539443) is not available.
What is the SMILES notation for CID 68539443?
The canonical SMILES for CID 68539443 is CC(N)c1ccccc1.NS(=O)[O-].
What is the InChIKey of CID 68539443?
The InChIKey is ILOBVMWFNVBQRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N.H3NO2S/c1-7(9)8-5-3-2-4-6-8;1-4(2)3/h2-7H,9H2,1H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 68539443?
CID 68539443 has a molecular weight of 201.27 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68539443 is sourced from PubChem (CID 68539443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).