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

C10H14N2OS — CID 87661570

IUPACS-[(3E)-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-YCRREMRBSA-N
MW210.30 g/mol
LogP1.47
Rot. Bonds2

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

S-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate (PubChem CID 87661570) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is S-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate
PubChem CID87661570
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC NameS-[(3E)-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-YCRREMRBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of S-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate (CID 87661570) is S-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCNC/C1=C\CC#N.
What is the InChIKey of S-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is XJHYZQNSEKUSSQ-YCRREMRBSA-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-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate?
S-[(3E)-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-[(3E)-3-(2-cyanoethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87661570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).