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

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

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Related Compounds

6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 166323322
methyl 6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 114748207
methyl 6-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 106821212
N-methylspiro[5,7-dihydro-4H-1-benzothiophene-6,2'-pyrrolidine]-3-carboxamide
CID 118270346
1-(5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenol
CID 130239610
N-[(6,6-dimethyl-5,7-dihydro-4H-1-benzothiophen-3-yl)methyl]cyclopropanamine
CID 114749012
methyl 5,5-dimethyl-4,6-dihydrocyclopenta[b]thiophene-2-carboxylate
CID 134341773
methyl 1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]cyclopentane-1-carboxylate
CID 78850275
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
N-(3-methyl-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51173105
methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate
CID 106664682
methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 114748236

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).