methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate

C8H12O3S — CID 89082289

IUPACmethyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=CCC(CCO)S1
InChIInChI=1S/C8H12O3S/c1-11-8(10)7-3-2-6(12-7)4-5-9/h3,6,9H,2,4-5H2,1H3
InChIKeyRBTCBHHABWEUNB-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.93
Rot. Bonds3

About methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate

methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate (PubChem CID 89082289) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate
PubChem CID89082289
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Namemethyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=CCC(CCO)S1
InChIInChI=1S/C8H12O3S/c1-11-8(10)7-3-2-6(12-7)4-5-9/h3,6,9H,2,4-5H2,1H3
InChIKeyRBTCBHHABWEUNB-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

Analyze methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate (CID 89082289) is methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=CCC(CCO)S1.
What is the InChIKey of methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is RBTCBHHABWEUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-11-8(10)7-3-2-6(12-7)4-5-9/h3,6,9H,2,4-5H2,1H3.
What are the key properties of methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate?
methyl 2-(2-hydroxyethyl)-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 methyl 2-(2-hydroxyethyl)-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 89082289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).