(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane

C15H12N2O2S — CID 142264635

IUPAC(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane
SMILESCC.N#CSc1cc(-c2ccccc2)oc(=O)c1C#N
InChIInChI=1S/C13H6N2O2S.C2H6/c14-7-10-12(18-8-15)6-11(17-13(10)16)9-4-2-1-3-5-9;1-2/h1-6H;1-2H3
InChIKeyLDPRIRWJEZITJZ-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.78
Rot. Bonds2

About (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane

(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane (PubChem CID 142264635) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane.

Molecular Properties

Compound Name(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane
PubChem CID142264635
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane
SMILESCC.N#CSc1cc(-c2ccccc2)oc(=O)c1C#N
InChIInChI=1S/C13H6N2O2S.C2H6/c14-7-10-12(18-8-15)6-11(17-13(10)16)9-4-2-1-3-5-9;1-2/h1-6H;1-2H3
InChIKeyLDPRIRWJEZITJZ-UHFFFAOYSA-N
XLogP3.78
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-difluorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
CID 15514782
6-(3,4-dichlorophenyl)-4-methylsulfanyl-2-oxopyran-3-carbonitrile
CID 902187
2-oxo-6-phenylpyran-3-carbonitrile
CID 13101434
methyl 4-methylsulfanyl-2-oxo-6-phenylpyran-3-carboxylate
CID 14000272
2-methoxy-6-phenylpyran-4-one
CID 568371
6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
CID 11558406
ethane;(2-methylphenyl) thiocyanate
CID 143604497
3-methyl-5-phenyl-2H-pyrano[3,4-c]pyrazol-7-one
CID 12720076
3-isocyano-6-phenyl-4-propan-2-ylpyran-2-one
CID 59099071
4-bromo-3,6-diphenylpyran-2-one
CID 100914705
2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile
CID 132540338
2-(furan-2-yl)-6-phenylpyran-4-one
CID 10657547

Frequently Asked Questions

What is the IUPAC name of (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane?
The IUPAC name of (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane (CID 142264635) is (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane.
What is the SMILES notation for (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane?
The canonical SMILES for (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane is CC.N#CSc1cc(-c2ccccc2)oc(=O)c1C#N.
What is the InChIKey of (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane?
The InChIKey is LDPRIRWJEZITJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O2S.C2H6/c14-7-10-12(18-8-15)6-11(17-13(10)16)9-4-2-1-3-5-9;1-2/h1-6H;1-2H3.
What are the key properties of (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane?
(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane has a molecular weight of 284.34 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane is sourced from PubChem (CID 142264635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).