1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone

C17H24O3S — CID 10566777

IUPAC1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C17H24O3S/c1-16(2,3)12-7-11(14(18)9-21(6)19)8-13-15(12)20-10-17(13,4)5/h7-8H,9-10H2,1-6H3
InChIKeyWROGGCIKAHXSPN-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.22
Rot. Bonds3

About 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone

1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone (PubChem CID 10566777) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone
PubChem CID10566777
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIInChI=1S/C17H24O3S/c1-16(2,3)12-7-11(14(18)9-21(6)19)8-13-15(12)20-10-17(13,4)5/h7-8H,9-10H2,1-6H3
InChIKeyWROGGCIKAHXSPN-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone 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 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone?
The IUPAC name of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone (CID 10566777) is 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone.
What is the SMILES notation for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone?
The canonical SMILES for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone is CS(=O)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2.
What is the InChIKey of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone?
The InChIKey is WROGGCIKAHXSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-16(2,3)12-7-11(14(18)9-21(6)19)8-13-15(12)20-10-17(13,4)5/h7-8H,9-10H2,1-6H3.
What are the key properties of 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone?
1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone has a molecular weight of 308.44 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-2-methylsulfinylethanone is sourced from PubChem (CID 10566777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).