methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate

C7H10O3S — CID 12593638

IUPACmethyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=C(OC)CSC1
InChIInChI=1S/C7H10O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H2,1-2H3
InChIKeyNOAJOWAXUSUFRV-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.81
Rot. Bonds2

About methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate

methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate (PubChem CID 12593638) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate
PubChem CID12593638
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Namemethyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=C(OC)CSC1
InChIInChI=1S/C7H10O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H2,1-2H3
InChIKeyNOAJOWAXUSUFRV-UHFFFAOYSA-N
XLogP0.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate (CID 12593638) is methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate is COC(=O)C1=C(OC)CSC1.
What is the InChIKey of methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is NOAJOWAXUSUFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-9-6-4-11-3-5(6)7(8)10-2/h3-4H2,1-2H3.
What are the key properties of methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate?
methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 174.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 12593638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).