methyl 2,5-dihydrothiophene-3-carboxylate

C6H8O2S — CID 11457755

IUPACmethyl 2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=CCSC1
InChIInChI=1S/C6H8O2S/c1-8-6(7)5-2-3-9-4-5/h2H,3-4H2,1H3
InChIKeyRDHSPSSFHQGPDS-UHFFFAOYSA-N
MW144.19 g/mol
LogP0.83
Rot. Bonds1

About methyl 2,5-dihydrothiophene-3-carboxylate

methyl 2,5-dihydrothiophene-3-carboxylate (PubChem CID 11457755) has the molecular formula C6H8O2S and a molecular weight of 144.19 g/mol. Its IUPAC name is methyl 2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dihydrothiophene-3-carboxylate
PubChem CID11457755
Molecular FormulaC6H8O2S
Molecular Weight144.19 g/mol
Exact Mass144.02
IUPAC Namemethyl 2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=CCSC1
InChIInChI=1S/C6H8O2S/c1-8-6(7)5-2-3-9-4-5/h2H,3-4H2,1H3
InChIKeyRDHSPSSFHQGPDS-UHFFFAOYSA-N
XLogP0.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Thiophenecarboxylic acid, 2,5-dihydro-, methyl ester, 1,1-dioxide
CID 368979
methyl (E)-4-methylsulfanylbut-2-enoate
CID 12349903
Tert-butyl 2,5-dihydrothiophene-3-carboxylate
CID 11298382
Sulfoarecoline
CID 44275767
Methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate
CID 10037533
Ethyl 2,5-dihydrothiophene-3-carboxylate
CID 45090302
Dimethyl 2,5-dihydrothiophene-3,4-dicarboxylate
CID 13452322
Methyl 4-methoxy-2,5-dihydrothiophene-3-carboxylate
CID 12593638
[(E)-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
CID 24866911
3-Methyl-4-propylsulfanylfuran-2,5-dione
CID 53495818
4-ethylsulfanyl-2H-furan-5-one
CID 102597207
Lithium 2,5-dihydrothiophene-3-carboxylate
CID 134881532

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl 2,5-dihydrothiophene-3-carboxylate (CID 11457755) is methyl 2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl 2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl 2,5-dihydrothiophene-3-carboxylate is COC(=O)C1=CCSC1.
What is the InChIKey of methyl 2,5-dihydrothiophene-3-carboxylate?
The InChIKey is RDHSPSSFHQGPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S/c1-8-6(7)5-2-3-9-4-5/h2H,3-4H2,1H3.
What are the key properties of methyl 2,5-dihydrothiophene-3-carboxylate?
methyl 2,5-dihydrothiophene-3-carboxylate has a molecular weight of 144.19 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 11457755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).