1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

C15H20O2S2 — CID 2820048

IUPAC1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SC(C)C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C15H20O2S2/c1-8(2)18-14-12-10(13(19-14)9(3)16)6-15(4,5)7-11(12)17/h8H,6-7H2,1-5H3
InChIKeyTWGNRYXCQAXHQC-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.61
Rot. Bonds3

About 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one

1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820048) has the molecular formula C15H20O2S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2820048
Molecular FormulaC15H20O2S2
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCC(=O)c1sc(SC(C)C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C15H20O2S2/c1-8(2)18-14-12-10(13(19-14)9(3)16)6-15(4,5)7-11(12)17/h8H,6-7H2,1-5H3
InChIKeyTWGNRYXCQAXHQC-UHFFFAOYSA-N
XLogP4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo(c)thiophene-1-carbonitrile
CID 2778753
6,6-Dimethyl-3-methylsulfanyl-1-phenyl-6,7-dihydro-5H-benzo[c]thiophen-4-one
CID 11077523
6,6-Dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2820222
3-(2-Hydroxyethylsulfanyl)-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2821030
1,3-Dimethyl-6,7-dihydrobenzo[c]thiophen-4(5H)-one
CID 5200260
6,7-Dihydro-6,6-dimethyl-3-(methylsulfinyl)benzo[c]thiophen-4(5H)-one
CID 2820291
1-(5,5-Dimethyl-3-trifluoromethyl-4,5,6,7-tetrahydro-benzo[c]thiophen-1-yl)-ethanone
CID 57508906
3-(Ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 2778826
1-Acetyl-6,6-dimethyl-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 2778752
6,6-Dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2820042
1,3,5,7-Tetramethylthieno[3,4-f][2]benzothiole-4,8-dione
CID 85846921
1,3,5,7-Tetramethyl-8-sulfanylidenethieno[3,4-f][2]benzothiol-4-one
CID 101251397

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 2820048) is 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CC(=O)c1sc(SC(C)C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is TWGNRYXCQAXHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S2/c1-8(2)18-14-12-10(13(19-14)9(3)16)6-15(4,5)7-11(12)17/h8H,6-7H2,1-5H3.
What are the key properties of 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 296.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).