methyl 4,5-dimethylthiophene-2-carboxylate

C8H10O2S — CID 10012331

IUPACmethyl 4,5-dimethylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C8H10O2S/c1-5-4-7(8(9)10-3)11-6(5)2/h4H,1-3H3
InChIKeyXXADHBPGMPBSBE-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.15
Rot. Bonds1

About methyl 4,5-dimethylthiophene-2-carboxylate

methyl 4,5-dimethylthiophene-2-carboxylate (PubChem CID 10012331) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is methyl 4,5-dimethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethylthiophene-2-carboxylate
PubChem CID10012331
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Namemethyl 4,5-dimethylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C8H10O2S/c1-5-4-7(8(9)10-3)11-6(5)2/h4H,1-3H3
InChIKeyXXADHBPGMPBSBE-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethylthiophene-2-carboxylate?
The IUPAC name of methyl 4,5-dimethylthiophene-2-carboxylate (CID 10012331) is methyl 4,5-dimethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4,5-dimethylthiophene-2-carboxylate?
The canonical SMILES for methyl 4,5-dimethylthiophene-2-carboxylate is COC(=O)c1cc(C)c(C)s1.
What is the InChIKey of methyl 4,5-dimethylthiophene-2-carboxylate?
The InChIKey is XXADHBPGMPBSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-5-4-7(8(9)10-3)11-6(5)2/h4H,1-3H3.
What are the key properties of methyl 4,5-dimethylthiophene-2-carboxylate?
methyl 4,5-dimethylthiophene-2-carboxylate has a molecular weight of 170.23 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethylthiophene-2-carboxylate is sourced from PubChem (CID 10012331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).