[(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite

C12H10ClFN2S — CID 166780091

IUPAC[(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite
SMILESC=C/C(=C\c1c(CCl)ncc(C#N)c1C)SF
InChIInChI=1S/C12H10ClFN2S/c1-3-10(17-14)4-11-8(2)9(6-15)7-16-12(11)5-13/h3-4,7H,1,5H2,2H3/b10-4+
InChIKeyPSIALMSRRPKUPV-ONNFQVAWSA-N
MW268.74 g/mol
LogP4.15
Rot. Bonds4

About [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite

[(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite (PubChem CID 166780091) has the molecular formula C12H10ClFN2S and a molecular weight of 268.74 g/mol. Its IUPAC name is [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite.

Molecular Properties

Compound Name[(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite
PubChem CID166780091
Molecular FormulaC12H10ClFN2S
Molecular Weight268.74 g/mol
Exact Mass268.02
IUPAC Name[(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite
SMILESC=C/C(=C\c1c(CCl)ncc(C#N)c1C)SF
InChIInChI=1S/C12H10ClFN2S/c1-3-10(17-14)4-11-8(2)9(6-15)7-16-12(11)5-13/h3-4,7H,1,5H2,2H3/b10-4+
InChIKeyPSIALMSRRPKUPV-ONNFQVAWSA-N
XLogP4.15
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite 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 [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite?
The IUPAC name of [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite (CID 166780091) is [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite.
What is the SMILES notation for [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite?
The canonical SMILES for [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite is C=C/C(=C\c1c(CCl)ncc(C#N)c1C)SF.
What is the InChIKey of [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite?
The InChIKey is PSIALMSRRPKUPV-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H10ClFN2S/c1-3-10(17-14)4-11-8(2)9(6-15)7-16-12(11)5-13/h3-4,7H,1,5H2,2H3/b10-4+.
What are the key properties of [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite?
[(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite has a molecular weight of 268.74 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[2-(chloromethyl)-5-cyano-4-methyl-3-pyridinyl]buta-1,3-dien-2-yl] thiohypofluorite is sourced from PubChem (CID 166780091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).