ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate

C9H16O3S — CID 100998762

IUPACethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate
SMILESCCOC(=O)CC1(CC)OCCS1
InChIInChI=1S/C9H16O3S/c1-3-9(12-5-6-13-9)7-8(10)11-4-2/h3-7H2,1-2H3
InChIKeyDRTYWVXWAOPBNL-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.81
Rot. Bonds4

About ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate

ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate (PubChem CID 100998762) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate
PubChem CID100998762
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate
SMILESCCOC(=O)CC1(CC)OCCS1
InChIInChI=1S/C9H16O3S/c1-3-9(12-5-6-13-9)7-8(10)11-4-2/h3-7H2,1-2H3
InChIKeyDRTYWVXWAOPBNL-UHFFFAOYSA-N
XLogP1.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate?
The IUPAC name of ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate (CID 100998762) is ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate is CCOC(=O)CC1(CC)OCCS1.
What is the InChIKey of ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate?
The InChIKey is DRTYWVXWAOPBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-9(12-5-6-13-9)7-8(10)11-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate?
ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate has a molecular weight of 204.29 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-1,3-oxathiolan-2-yl)acetate is sourced from PubChem (CID 100998762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).