cyclopentyl 2-(cyanomethylsulfanyl)acetate

C9H13NO2S — CID 82531809

IUPACcyclopentyl 2-(cyanomethylsulfanyl)acetate
SMILESN#CCSCC(=O)OC1CCCC1
InChIInChI=1S/C9H13NO2S/c10-5-6-13-7-9(11)12-8-3-1-2-4-8/h8H,1-4,6-7H2
InChIKeyYYAFBBIJCGYXER-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.73
Rot. Bonds4

About cyclopentyl 2-(cyanomethylsulfanyl)acetate

cyclopentyl 2-(cyanomethylsulfanyl)acetate (PubChem CID 82531809) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is cyclopentyl 2-(cyanomethylsulfanyl)acetate.

Molecular Properties

Compound Namecyclopentyl 2-(cyanomethylsulfanyl)acetate
PubChem CID82531809
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Namecyclopentyl 2-(cyanomethylsulfanyl)acetate
SMILESN#CCSCC(=O)OC1CCCC1
InChIInChI=1S/C9H13NO2S/c10-5-6-13-7-9(11)12-8-3-1-2-4-8/h8H,1-4,6-7H2
InChIKeyYYAFBBIJCGYXER-UHFFFAOYSA-N
XLogP1.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopentyl 2-(cyanomethylsulfanyl)acetate 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 cyclopentyl 2-(cyanomethylsulfanyl)acetate?
The IUPAC name of cyclopentyl 2-(cyanomethylsulfanyl)acetate (CID 82531809) is cyclopentyl 2-(cyanomethylsulfanyl)acetate.
What is the SMILES notation for cyclopentyl 2-(cyanomethylsulfanyl)acetate?
The canonical SMILES for cyclopentyl 2-(cyanomethylsulfanyl)acetate is N#CCSCC(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-(cyanomethylsulfanyl)acetate?
The InChIKey is YYAFBBIJCGYXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c10-5-6-13-7-9(11)12-8-3-1-2-4-8/h8H,1-4,6-7H2.
What are the key properties of cyclopentyl 2-(cyanomethylsulfanyl)acetate?
cyclopentyl 2-(cyanomethylsulfanyl)acetate has a molecular weight of 199.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-(cyanomethylsulfanyl)acetate is sourced from PubChem (CID 82531809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).