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

C18H16O2S — CID 16528189

IUPAC7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc(SCc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C18H16O2S/c1-12-3-6-15(7-4-12)21-11-14-10-18(19)20-17-9-13(2)5-8-16(14)17/h3-10H,11H2,1-2H3
InChIKeyNDIJDXCIJOMMBA-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.70
Rot. Bonds3

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

7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one (PubChem CID 16528189) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
PubChem CID16528189
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc(SCc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C18H16O2S/c1-12-3-6-15(7-4-12)21-11-14-10-18(19)20-17-9-13(2)5-8-16(14)17/h3-10H,11H2,1-2H3
InChIKeyNDIJDXCIJOMMBA-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 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]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

Related Compounds

7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylchromen-2-one
CID 2606718
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2628634
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 52888099
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
CID 7210001
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one (CID 16528189) is 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one is Cc1ccc(SCc2cc(=O)oc3cc(C)ccc23)cc1.
What is the InChIKey of 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one?
The InChIKey is NDIJDXCIJOMMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-12-3-6-15(7-4-12)21-11-14-10-18(19)20-17-9-13(2)5-8-16(14)17/h3-10H,11H2,1-2H3.
What are the key properties of 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one?
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]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 7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 16528189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).