7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one

C17H16O3S — CID 143248180

IUPAC7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(S(=O)c3ccccc3)cc2O1
InChIInChI=1S/C17H16O3S/c1-17(2)11-15(18)14-9-8-13(10-16(14)20-17)21(19)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyAIOKOVPTHKNDQP-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.60
Rot. Bonds2

About 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one

7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one (PubChem CID 143248180) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one
PubChem CID143248180
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(S(=O)c3ccccc3)cc2O1
InChIInChI=1S/C17H16O3S/c1-17(2)11-15(18)14-9-8-13(10-16(14)20-17)21(19)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyAIOKOVPTHKNDQP-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-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-(benzenesulfinyl)-2,3-dihydrochromen-4-one
CID 143248241
2,2-dimethyl-3H-chromen-4-one;ethane
CID 90690524
5,5-dimethyl-6H-dioxeto[3,4-g]chromen-7-one
CID 88638845
7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one
CID 20570513
2,2-dimethyl-7-(2-thiophen-2-ylethoxy)-3H-chromen-4-one
CID 63774174
6,6-dimethyl-7H-[1,3]dioxolo[4,5-g]chromen-8-one
CID 12531628
1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456
7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
CID 21311687
4-(benzenesulfinyl)-2-methyl-1-phenylbenzene
CID 130194344
6-hydroxy-2,2-dimethyl-7-methylsulfanyl-3H-chromen-4-one
CID 102241810
6-bromo-7-fluoro-2,2-dimethyl-3H-chromen-4-one
CID 115410613
2,2-dimethyl-7-[(3-methylphenyl)methoxy]-3H-chromen-4-one
CID 127038000

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one (CID 143248180) is 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2ccc(S(=O)c3ccccc3)cc2O1.
What is the InChIKey of 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is AIOKOVPTHKNDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-17(2)11-15(18)14-9-8-13(10-16(14)20-17)21(19)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one?
7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 300.38 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfinyl)-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 143248180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).