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

C12H16O2S — CID 114748236

IUPACmethyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2c1C(C)CC(C)C2
InChIInChI=1S/C12H16O2S/c1-7-4-8(2)11-9(12(13)14-3)6-15-10(11)5-7/h6-8H,4-5H2,1-3H3
InChIKeyDMSDTKPGEYXZTG-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.22
Rot. Bonds1

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

methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 114748236) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID114748236
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1csc2c1C(C)CC(C)C2
InChIInChI=1S/C12H16O2S/c1-7-4-8(2)11-9(12(13)14-3)6-15-10(11)5-7/h6-8H,4-5H2,1-3H3
InChIKeyDMSDTKPGEYXZTG-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4,5,6,7-Tetrahydro-1-benzothiophene-3-carboxylic acid
CID 767738
Ethyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate
CID 695057
6-Methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4746853
Ethyl 4,5,6,7-tetrahydro-3-((1-methylethyl)thio)-4-oxobenzo(c)thiophene-1-carboxylate
CID 2820027
Methyl 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 3549325
Methyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate
CID 2763430
Ethyl 3-(Butylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778745
Ethyl 4-oxo-3-(propylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778813
Methyl 4-(3-thienyl)benzoate
CID 4130332
Methyl 1-benzothiophene-3-carboxylate
CID 12514024
Ethyl 3-(ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
CID 2778817
3-Ethylsulfanyl-4-oxo-4,5,6,7-tetrahydro-benzo[c]thiophene-1-carboxylic acid methyl ester
CID 44353048

Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 114748236) is methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1csc2c1C(C)CC(C)C2.
What is the InChIKey of methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DMSDTKPGEYXZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-7-4-8(2)11-9(12(13)14-3)6-15-10(11)5-7/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 114748236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).