4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile

C19H15NO2S — CID 56569593

IUPAC4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
SMILESCc1ccc2c(CSc3ccc(C#N)cc3)cc(=O)oc2c1C
InChIInChI=1S/C19H15NO2S/c1-12-3-8-17-15(9-18(21)22-19(17)13(12)2)11-23-16-6-4-14(10-20)5-7-16/h3-9H,11H2,1-2H3
InChIKeyKDJMJBSFKZMRGM-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.57
Rot. Bonds3

About 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile

4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile (PubChem CID 56569593) has the molecular formula C19H15NO2S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
PubChem CID56569593
Molecular FormulaC19H15NO2S
Molecular Weight321.40 g/mol
Exact Mass321.08
IUPAC Name4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
SMILESCc1ccc2c(CSc3ccc(C#N)cc3)cc(=O)oc2c1C
InChIInChI=1S/C19H15NO2S/c1-12-3-8-17-15(9-18(21)22-19(17)13(12)2)11-23-16-6-4-14(10-20)5-7-16/h3-9H,11H2,1-2H3
InChIKeyKDJMJBSFKZMRGM-UHFFFAOYSA-N
XLogP4.57
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
4-[(5-chloro-2-pyridinyl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112815626
4-amino-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135445843
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4823724
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112782028
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 31635262
7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
CID 2612746
4-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4574638
7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 3538080

Frequently Asked Questions

What is the IUPAC name of 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile?
The IUPAC name of 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile (CID 56569593) is 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile?
The canonical SMILES for 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile is Cc1ccc2c(CSc3ccc(C#N)cc3)cc(=O)oc2c1C.
What is the InChIKey of 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile?
The InChIKey is KDJMJBSFKZMRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2S/c1-12-3-8-17-15(9-18(21)22-19(17)13(12)2)11-23-16-6-4-14(10-20)5-7-16/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile?
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile has a molecular weight of 321.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 56569593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).