6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

C12H13O3S2- — CID 7203133

IUPAC6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCSc1sc(C(=O)[O-])c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15)/p-1
InChIKeyXOXHNCQEJNHCDW-UHFFFAOYSA-M
MW269.37 g/mol
LogP1.99
Rot. Bonds2

About 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate

6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 7203133) has the molecular formula C12H13O3S2- and a molecular weight of 269.37 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID7203133
Molecular FormulaC12H13O3S2-
Molecular Weight269.37 g/mol
Exact Mass269.03
IUPAC Name6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCSc1sc(C(=O)[O-])c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15)/p-1
InChIKeyXOXHNCQEJNHCDW-UHFFFAOYSA-M
XLogP1.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate (CID 7203133) is 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is CSc1sc(C(=O)[O-])c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is XOXHNCQEJNHCDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15)/p-1.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate?
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 7203133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).