CID 158745329

C6H8N2O2S — CID 158745329

IUPAC—
SMILESN=S(=O)=O.Nc1ccccc1
InChIInChI=1S/C6H7N.HNO2S/c7-6-4-2-1-3-5-6;1-4(2)3/h1-5H,7H2;1H
InChIKeyIMUVJCRYRDGIOX-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.90
Rot. Bonds

About CID 158745329

CID 158745329 (PubChem CID 158745329) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol.

Molecular Properties

Compound NameCID 158745329
PubChem CID158745329
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name—
SMILESN=S(=O)=O.Nc1ccccc1
InChIInChI=1S/C6H7N.HNO2S/c7-6-4-2-1-3-5-6;1-4(2)3/h1-5H,7H2;1H
InChIKeyIMUVJCRYRDGIOX-UHFFFAOYSA-N
XLogP0.90
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158745329?
The IUPAC name of CID 158745329 (CID 158745329) is not available.
What is the SMILES notation for CID 158745329?
The canonical SMILES for CID 158745329 is N=S(=O)=O.Nc1ccccc1.
What is the InChIKey of CID 158745329?
The InChIKey is IMUVJCRYRDGIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.HNO2S/c7-6-4-2-1-3-5-6;1-4(2)3/h1-5H,7H2;1H.
What are the key properties of CID 158745329?
CID 158745329 has a molecular weight of 172.21 g/mol, XLogP of 0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158745329 is sourced from PubChem (CID 158745329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).