ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate

C8H14O3S — CID 175442468

IUPACethyl 2-ethyl-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)C1(CC)OCCS1
InChIInChI=1S/C8H14O3S/c1-3-8(7(9)10-4-2)11-5-6-12-8/h3-6H2,1-2H3
InChIKeyZZYYQJWXIVHTBU-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.42
Rot. Bonds3

About ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate

ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate (PubChem CID 175442468) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-1,3-oxathiolane-2-carboxylate
PubChem CID175442468
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Nameethyl 2-ethyl-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)C1(CC)OCCS1
InChIInChI=1S/C8H14O3S/c1-3-8(7(9)10-4-2)11-5-6-12-8/h3-6H2,1-2H3
InChIKeyZZYYQJWXIVHTBU-UHFFFAOYSA-N
XLogP1.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate?
The IUPAC name of ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate (CID 175442468) is ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate is CCOC(=O)C1(CC)OCCS1.
What is the InChIKey of ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate?
The InChIKey is ZZYYQJWXIVHTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-8(7(9)10-4-2)11-5-6-12-8/h3-6H2,1-2H3.
What are the key properties of ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate?
ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 175442468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).