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

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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).