ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate

C8H12O3S — CID 70647872

IUPACethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate
SMILESCCOC(=O)C1=CCC(CO)S1
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)7-4-3-6(5-9)12-7/h4,6,9H,2-3,5H2,1H3
InChIKeySVAAZJKRRWUMKM-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.93
Rot. Bonds3

About ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate

ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate (PubChem CID 70647872) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate
PubChem CID70647872
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Nameethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate
SMILESCCOC(=O)C1=CCC(CO)S1
InChIInChI=1S/C8H12O3S/c1-2-11-8(10)7-4-3-6(5-9)12-7/h4,6,9H,2-3,5H2,1H3
InChIKeySVAAZJKRRWUMKM-UHFFFAOYSA-N
XLogP0.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate (CID 70647872) is ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate is CCOC(=O)C1=CCC(CO)S1.
What is the InChIKey of ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is SVAAZJKRRWUMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-2-11-8(10)7-4-3-6(5-9)12-7/h4,6,9H,2-3,5H2,1H3.
What are the key properties of ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate?
ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hydroxymethyl)-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 70647872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).