ethyl 4-hydroxythiane-2-carboxylate

C8H14O3S — CID 139880195

IUPACethyl 4-hydroxythiane-2-carboxylate
SMILESCCOC(=O)C1CC(O)CCS1
InChIInChI=1S/C8H14O3S/c1-2-11-8(10)7-5-6(9)3-4-12-7/h6-7,9H,2-5H2,1H3
InChIKeyUACCDPOKBYIPOC-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.81
Rot. Bonds2

About ethyl 4-hydroxythiane-2-carboxylate

ethyl 4-hydroxythiane-2-carboxylate (PubChem CID 139880195) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl 4-hydroxythiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxythiane-2-carboxylate
PubChem CID139880195
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl 4-hydroxythiane-2-carboxylate
SMILESCCOC(=O)C1CC(O)CCS1
InChIInChI=1S/C8H14O3S/c1-2-11-8(10)7-5-6(9)3-4-12-7/h6-7,9H,2-5H2,1H3
InChIKeyUACCDPOKBYIPOC-UHFFFAOYSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxythiane-2-carboxylate?
The IUPAC name of ethyl 4-hydroxythiane-2-carboxylate (CID 139880195) is ethyl 4-hydroxythiane-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxythiane-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxythiane-2-carboxylate is CCOC(=O)C1CC(O)CCS1.
What is the InChIKey of ethyl 4-hydroxythiane-2-carboxylate?
The InChIKey is UACCDPOKBYIPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-11-8(10)7-5-6(9)3-4-12-7/h6-7,9H,2-5H2,1H3.
What are the key properties of ethyl 4-hydroxythiane-2-carboxylate?
ethyl 4-hydroxythiane-2-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxythiane-2-carboxylate is sourced from PubChem (CID 139880195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).