1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one

C21H24O4S3 — CID 2821019

IUPAC1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SCCS(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C21H24O4S3/c1-13-5-7-15(8-6-13)28(24,25)10-9-26-20-18-16(19(27-20)14(2)22)11-21(3,4)12-17(18)23/h5-8H,9-12H2,1-4H3
InChIKeyLTJVUQAJBRPZNT-UHFFFAOYSA-N
MW436.62 g/mol
LogP4.98
Rot. Bonds6

About 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one

1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2821019) has the molecular formula C21H24O4S3 and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2821019
Molecular FormulaC21H24O4S3
Molecular Weight436.62 g/mol
Exact Mass436.08
IUPAC Name1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SCCS(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C21H24O4S3/c1-13-5-7-15(8-6-13)28(24,25)10-9-26-20-18-16(19(27-20)14(2)22)11-21(3,4)12-17(18)23/h5-8H,9-12H2,1-4H3
InChIKeyLTJVUQAJBRPZNT-UHFFFAOYSA-N
XLogP4.98
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one with MolForge

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Related Compounds

3-Thiophen-2-yl-3-(toluene-4-sulfonyl)-1-p-tolyl-propan-1-one
CID 3135161
(E)-1-(4-(Methylsulfonyl)phenyl)-2-phenyl-3-(thiophen-2-yl)prop-2-en-1-one
CID 46934235
6,6-Dimethyl-3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11077523
1-(4-Tert-butylphenyl)-2-[(4-methylphenyl)sulfonyl]ethanone
CID 851319
4-[5-(4-Tert-butylphenyl)-4-methyl-2-propanoylthiophen-3-yl]benzenesulfonamide
CID 60168704
4-(4-Methyl-5-phenyl-2-propanoylthiophen-3-yl)benzenesulfonamide
CID 60168803
1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one
CID 2821017
1-Acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 2821018
(Z)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one
CID 46934236
6,6-Dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821012
1-(4-Fluorophenyl)-3-(thiophen-2-yl)-3-tosylpropan-1-one
CID 3135162
1-[3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone
CID 18338151

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one (CID 2821019) is 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one is CC(=O)c1sc(SCCS(=O)(=O)c2ccc(C)cc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is LTJVUQAJBRPZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S3/c1-13-5-7-15(8-6-13)28(24,25)10-9-26-20-18-16(19(27-20)14(2)22)11-21(3,4)12-17(18)23/h5-8H,9-12H2,1-4H3.
What are the key properties of 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one?
1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 436.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2821019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).