methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C12H16O2S — CID 114748196

IUPACmethyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2c1CCC(C)(C)C2
InChIInChI=1S/C12H16O2S/c1-12(2)5-4-8-9(11(13)14-3)7-15-10(8)6-12/h7H,4-6H2,1-3H3
InChIKeyPEVVJEIJQKRIHR-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.05
Rot. Bonds1

About methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 114748196) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID114748196
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2c1CCC(C)(C)C2
InChIInChI=1S/C12H16O2S/c1-12(2)5-4-8-9(11(13)14-3)7-15-10(8)6-12/h7H,4-6H2,1-3H3
InChIKeyPEVVJEIJQKRIHR-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 114748196) is methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is COC(=O)c1csc2c1CCC(C)(C)C2.
What is the InChIKey of methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is PEVVJEIJQKRIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-12(2)5-4-8-9(11(13)14-3)7-15-10(8)6-12/h7H,4-6H2,1-3H3.
What are the key properties of methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?
methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 114748196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).