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

C13H16O2S2 — CID 2778752

IUPAC1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(C)=O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16O2S2/c1-7(14)11-8-5-13(2,3)6-9(15)10(8)12(16-4)17-11/h5-6H2,1-4H3
InChIKeyKQKPDZSWAQSYPD-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.83
Rot. Bonds2

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

1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2778752) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2778752
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(C)=O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16O2S2/c1-7(14)11-8-5-13(2,3)6-9(15)10(8)12(16-4)17-11/h5-6H2,1-4H3
InChIKeyKQKPDZSWAQSYPD-UHFFFAOYSA-N
XLogP3.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 2778752) is 1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(C(C)=O)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is KQKPDZSWAQSYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-7(14)11-8-5-13(2,3)6-9(15)10(8)12(16-4)17-11/h5-6H2,1-4H3.
What are the key properties of 1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
1-acetyl-6,6-dimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 268.40 g/mol, XLogP of 3.83, 2 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-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2778752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).