ethyl 3-hydroxythiolane-2-carboxylate

C7H12O3S — CID 18952957

IUPACethyl 3-hydroxythiolane-2-carboxylate
SMILESCCOC(=O)C1SCCC1O
InChIInChI=1S/C7H12O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h5-6,8H,2-4H2,1H3
InChIKeyLJHPVHLGWWOFNW-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.42
Rot. Bonds2

About ethyl 3-hydroxythiolane-2-carboxylate

ethyl 3-hydroxythiolane-2-carboxylate (PubChem CID 18952957) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 3-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxythiolane-2-carboxylate
PubChem CID18952957
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 3-hydroxythiolane-2-carboxylate
SMILESCCOC(=O)C1SCCC1O
InChIInChI=1S/C7H12O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h5-6,8H,2-4H2,1H3
InChIKeyLJHPVHLGWWOFNW-UHFFFAOYSA-N
XLogP0.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxythiolane-2-carboxylate?
The IUPAC name of ethyl 3-hydroxythiolane-2-carboxylate (CID 18952957) is ethyl 3-hydroxythiolane-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxythiolane-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxythiolane-2-carboxylate is CCOC(=O)C1SCCC1O.
What is the InChIKey of ethyl 3-hydroxythiolane-2-carboxylate?
The InChIKey is LJHPVHLGWWOFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-10-7(9)6-5(8)3-4-11-6/h5-6,8H,2-4H2,1H3.
What are the key properties of ethyl 3-hydroxythiolane-2-carboxylate?
ethyl 3-hydroxythiolane-2-carboxylate has a molecular weight of 176.24 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 18952957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).