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

C12H16OS2 — CID 23551631

IUPAC1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H16OS2/c1-7-8-5-12(2,3)6-9(13)10(8)11(14-4)15-7/h5-6H2,1-4H3
InChIKeyCFOZQHUFQXKYHF-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.93
Rot. Bonds1

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

1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 23551631) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID23551631
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H16OS2/c1-7-8-5-12(2,3)6-9(13)10(8)11(14-4)15-7/h5-6H2,1-4H3
InChIKeyCFOZQHUFQXKYHF-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 23551631) is 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(C)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is CFOZQHUFQXKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-7-8-5-12(2,3)6-9(13)10(8)11(14-4)15-7/h5-6H2,1-4H3.
What are the key properties of 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 240.39 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trimethyl-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 23551631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).