4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one

C18H16O2S — CID 57379468

IUPAC4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
SMILESCc1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C18H16O2S/c1-12-4-3-5-14(8-12)11-21-15-6-7-16-13(2)9-18(19)20-17(16)10-15/h3-10H,11H2,1-2H3
InChIKeyAGEIZGFTHPCEKE-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.70
Rot. Bonds3

About 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one

4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one (PubChem CID 57379468) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
PubChem CID57379468
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one
SMILESCc1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C18H16O2S/c1-12-4-3-5-14(8-12)11-21-15-6-7-16-13(2)9-18(19)20-17(16)10-15/h3-10H,11H2,1-2H3
InChIKeyAGEIZGFTHPCEKE-UHFFFAOYSA-N
XLogP4.70
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one 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 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one?
The IUPAC name of 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one (CID 57379468) is 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one?
The canonical SMILES for 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one is Cc1cccc(CSc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one?
The InChIKey is AGEIZGFTHPCEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-12-4-3-5-14(8-12)11-21-15-6-7-16-13(2)9-18(19)20-17(16)10-15/h3-10H,11H2,1-2H3.
What are the key properties of 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one?
4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one has a molecular weight of 296.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(3-methylphenyl)methylsulfanyl]chromen-2-one is sourced from PubChem (CID 57379468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).