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

C20H22O4S3 — CID 2821018

IUPAC1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SCCS(=O)(=O)c2ccccc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C20H22O4S3/c1-13(21)18-15-11-20(2,3)12-16(22)17(15)19(26-18)25-9-10-27(23,24)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
InChIKeyCTIKLOYSFXVSDR-UHFFFAOYSA-N
MW422.59 g/mol
LogP4.67
Rot. Bonds6

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

1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2821018) has the molecular formula C20H22O4S3 and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2821018
Molecular FormulaC20H22O4S3
Molecular Weight422.59 g/mol
Exact Mass422.07
IUPAC Name1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SCCS(=O)(=O)c2ccccc2)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C20H22O4S3/c1-13(21)18-15-11-20(2,3)12-16(22)17(15)19(26-18)25-9-10-27(23,24)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3
InChIKeyCTIKLOYSFXVSDR-UHFFFAOYSA-N
XLogP4.67
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-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
1-(4-Tert-butylphenyl)-2-(phenylsulfonyl)ethanone
CID 851314
3-methylsulfonyl-4-oxo-6-phenyl-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
CID 2820199
1-(3-Methylbenzo[b]thiophen-2-yl)-2-(phenylsulfonyl)ethanone
CID 44437621
2-(Phenylsulfonyl)-1-(5-phenylthiophen-2-yl)ethanone
CID 44437624
(E)-1-(4-(Methylsulfonyl)phenyl)-2-phenyl-3-(thiophen-2-yl)prop-2-en-1-one
CID 46934235
1-Acetyl-3-[(4-chlorophenyl)methylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one
CID 2820045
6,6-Dimethyl-3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11077523
1-Acetyl-6,6-dimethyl-3-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5,7-dihydro-2-benzothiophen-4-one
CID 2821019
4-[5-(4-Tert-butylphenyl)-4-methyl-2-propanoylthiophen-3-yl]benzenesulfonamide
CID 60168704
1-acetyl-3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6,7-dihydro-5H-2-benzothiophen-4-one
CID 2821017
(Z)-1-(4-methylsulfonylphenyl)-2-phenyl-3-thiophen-2-ylprop-2-en-1-one
CID 46934236

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one (CID 2821018) is 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one is CC(=O)c1sc(SCCS(=O)(=O)c2ccccc2)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is CTIKLOYSFXVSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S3/c1-13(21)18-15-11-20(2,3)12-16(22)17(15)19(26-18)25-9-10-27(23,24)14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3.
What are the key properties of 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one?
1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 422.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[2-(benzenesulfonyl)ethylsulfanyl]-6,6-dimethyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2821018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).