ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

C12H12N2O2S — CID 684645

IUPACethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESC=COC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C12H12N2O2S/c1-4-16-11(15)7-17-12-10(6-13)8(2)5-9(3)14-12/h4-5H,1,7H2,2-3H3
InChIKeyGXWPINRTJYTCHW-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.35
Rot. Bonds4

About ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 684645) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID684645
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Nameethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESC=COC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C12H12N2O2S/c1-4-16-11(15)7-17-12-10(6-13)8(2)5-9(3)14-12/h4-5H,1,7H2,2-3H3
InChIKeyGXWPINRTJYTCHW-UHFFFAOYSA-N
XLogP2.35
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]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 ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (CID 684645) is ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is C=COC(=O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is GXWPINRTJYTCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-4-16-11(15)7-17-12-10(6-13)8(2)5-9(3)14-12/h4-5H,1,7H2,2-3H3.
What are the key properties of ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 248.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 684645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).