(6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate

C10H9N3O2S — CID 176881727

IUPAC(6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate
SMILESN#Cc1ccc(SOC(=O)N2CCC2)cn1
InChIInChI=1S/C10H9N3O2S/c11-6-8-2-3-9(7-12-8)16-15-10(14)13-4-1-5-13/h2-3,7H,1,4-5H2
InChIKeyCECMRLZNAQQMBI-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.80
Rot. Bonds2

About (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate

(6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate (PubChem CID 176881727) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate.

Molecular Properties

Compound Name(6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate
PubChem CID176881727
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name(6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate
SMILESN#Cc1ccc(SOC(=O)N2CCC2)cn1
InChIInChI=1S/C10H9N3O2S/c11-6-8-2-3-9(7-12-8)16-15-10(14)13-4-1-5-13/h2-3,7H,1,4-5H2
InChIKeyCECMRLZNAQQMBI-UHFFFAOYSA-N
XLogP1.80
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate 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 (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate?
The IUPAC name of (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate (CID 176881727) is (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate.
What is the SMILES notation for (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate?
The canonical SMILES for (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate is N#Cc1ccc(SOC(=O)N2CCC2)cn1.
What is the InChIKey of (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate?
The InChIKey is CECMRLZNAQQMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c11-6-8-2-3-9(7-12-8)16-15-10(14)13-4-1-5-13/h2-3,7H,1,4-5H2.
What are the key properties of (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate?
(6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate has a molecular weight of 235.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyano-3-pyridinyl)sulfanyl azetidine-1-carboxylate is sourced from PubChem (CID 176881727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).