[(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'}

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Related Compounds

5-ethenyl-4,6-dimethylpyridine-3-carbonitrile
CID 166951007
2-(chloromethyl)-3,5-dimethyl-4-prop-2-enoxypyridine;hydrochloride
CID 19996489
4-(chloromethyl)-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carbonitrile
CID 130079114
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
2-[4-(chloromethyl)-3-(difluoromethyl)-5-methyl-2-pyridinyl]acetonitrile
CID 130090393
2-(chloromethyl)-5-(difluoromethyl)-4-fluoropyridine-3-carbonitrile
CID 130076122
2-(chloromethyl)-5-(difluoromethyl)-4-methylpyridin-3-ol
CID 118809945
2-fluoro-5-methylpyridine-4-carbonitrile
CID 130133304
2-(chloromethyl)-3-(difluoromethyl)-5-fluoropyridine-4-carbonitrile
CID 118827119
3-(chloromethyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 86018923
8-chloro-4-methylquinoline-3-carbonitrile
CID 105454918
1-(hydroxymethyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 155481720

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).