ethyl 1,3-oxathiolane-2-carboxylate

C6H10O3S — CID 11105666

IUPACethyl 1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)C1OCCS1
InChIInChI=1S/C6H10O3S/c1-2-8-5(7)6-9-3-4-10-6/h6H,2-4H2,1H3
InChIKeyGDVNCDPFBGAYAV-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.64
Rot. Bonds2

About ethyl 1,3-oxathiolane-2-carboxylate

ethyl 1,3-oxathiolane-2-carboxylate (PubChem CID 11105666) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is ethyl 1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-oxathiolane-2-carboxylate
PubChem CID11105666
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Nameethyl 1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)C1OCCS1
InChIInChI=1S/C6H10O3S/c1-2-8-5(7)6-9-3-4-10-6/h6H,2-4H2,1H3
InChIKeyGDVNCDPFBGAYAV-UHFFFAOYSA-N
XLogP0.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-oxathiolane-2-carboxylate?
The IUPAC name of ethyl 1,3-oxathiolane-2-carboxylate (CID 11105666) is ethyl 1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for ethyl 1,3-oxathiolane-2-carboxylate?
The canonical SMILES for ethyl 1,3-oxathiolane-2-carboxylate is CCOC(=O)C1OCCS1.
What is the InChIKey of ethyl 1,3-oxathiolane-2-carboxylate?
The InChIKey is GDVNCDPFBGAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-2-8-5(7)6-9-3-4-10-6/h6H,2-4H2,1H3.
What are the key properties of ethyl 1,3-oxathiolane-2-carboxylate?
ethyl 1,3-oxathiolane-2-carboxylate has a molecular weight of 162.21 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 11105666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).