4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile

C14H12N2O3S2 — CID 2820429

IUPAC4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile
SMILESCC1(C)CC(=O)C=C(Sc2ccc(C#N)cc2[N+](=O)[O-])S1
InChIInChI=1S/C14H12N2O3S2/c1-14(2)7-10(17)6-13(21-14)20-12-4-3-9(8-15)5-11(12)16(18)19/h3-6H,7H2,1-2H3
InChIKeyLCYOYGCMOWJJHW-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.88
Rot. Bonds3

About 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile

4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile (PubChem CID 2820429) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile
PubChem CID2820429
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile
SMILESCC1(C)CC(=O)C=C(Sc2ccc(C#N)cc2[N+](=O)[O-])S1
InChIInChI=1S/C14H12N2O3S2/c1-14(2)7-10(17)6-13(21-14)20-12-4-3-9(8-15)5-11(12)16(18)19/h3-6H,7H2,1-2H3
InChIKeyLCYOYGCMOWJJHW-UHFFFAOYSA-N
XLogP3.88
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Thiocyanic acid, 4-methyl-2-nitrophenyl ester
CID 117078
2-(4-Cyano-2-nitrophenyl)sulfanylethyl acetate
CID 2740702
2-Methyl-2-[2-methyl-2-(2-nitrophenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]propanedinitrile
CID 22354906
4-(4-Methylphenyl)sulfanyl-3-nitrobenzonitrile
CID 2805006
2-[(4-Cyclohexylsulfanyl-3-nitrophenyl)methylidene]propanedinitrile
CID 683186
4-(4-Cyano-2-nitrophenyl)sulfanyl-3-nitrobenzonitrile
CID 23932355
(E)-4-(4-butylsulfanyl-3-nitrophenyl)but-3-en-2-one
CID 13726876
cis-1-[3-Nitro-4-(n-butylthio)phenyl]but-1-en-3-one
CID 13726877
4-(Benzylthio)-3-nitrobenzonitrile
CID 16558688
2-Tert-butylsulfanyl-3-nitrobenzonitrile
CID 19046823
3-Nitro-4-(phenylsulfanyl)benzonitrile
CID 29106440
4-(4-Butylsulfanyl-3-nitrophenyl)but-3-en-2-one
CID 53889309

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile (CID 2820429) is 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile is CC1(C)CC(=O)C=C(Sc2ccc(C#N)cc2[N+](=O)[O-])S1.
What is the InChIKey of 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile?
The InChIKey is LCYOYGCMOWJJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-14(2)7-10(17)6-13(21-14)20-12-4-3-9(8-15)5-11(12)16(18)19/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile?
4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile has a molecular weight of 320.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4-oxo-3H-thiopyran-6-yl)sulfanyl]-3-nitrobenzonitrile is sourced from PubChem (CID 2820429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).