S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate

C10H14N2OS — CID 87661566

IUPACS-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCNC/C1=C/CC#N
InChIInChI=1S/C10H14N2OS/c1-8(13)14-10-4-6-12-7-9(10)3-2-5-11/h3,10,12H,2,4,6-7H2,1H3/b9-3-
InChIKeyXJHYZQNSEKUSSQ-OQFOIZHKSA-N
MW210.30 g/mol
LogP1.47
Rot. Bonds2

About S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate

S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate (PubChem CID 87661566) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate
PubChem CID87661566
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC NameS-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCNC/C1=C/CC#N
InChIInChI=1S/C10H14N2OS/c1-8(13)14-10-4-6-12-7-9(10)3-2-5-11/h3,10,12H,2,4,6-7H2,1H3/b9-3-
InChIKeyXJHYZQNSEKUSSQ-OQFOIZHKSA-N
XLogP1.47
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate 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 S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate (CID 87661566) is S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCNC/C1=C/CC#N.
What is the InChIKey of S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is XJHYZQNSEKUSSQ-OQFOIZHKSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-8(13)14-10-4-6-12-7-9(10)3-2-5-11/h3,10,12H,2,4,6-7H2,1H3/b9-3-.
What are the key properties of S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate?
S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 210.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87661566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).