ethyl 1,3-oxathiane-2-carboxylate

C7H12O3S — CID 70084207

IUPACethyl 1,3-oxathiane-2-carboxylate
SMILESCCOC(=O)C1OCCCS1
InChIInChI=1S/C7H12O3S/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3
InChIKeyUDUZWESQOHRAQV-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.03
Rot. Bonds2

About ethyl 1,3-oxathiane-2-carboxylate

ethyl 1,3-oxathiane-2-carboxylate (PubChem CID 70084207) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 1,3-oxathiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-oxathiane-2-carboxylate
PubChem CID70084207
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 1,3-oxathiane-2-carboxylate
SMILESCCOC(=O)C1OCCCS1
InChIInChI=1S/C7H12O3S/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3
InChIKeyUDUZWESQOHRAQV-UHFFFAOYSA-N
XLogP1.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-oxathiane-2-carboxylate?
The IUPAC name of ethyl 1,3-oxathiane-2-carboxylate (CID 70084207) is ethyl 1,3-oxathiane-2-carboxylate.
What is the SMILES notation for ethyl 1,3-oxathiane-2-carboxylate?
The canonical SMILES for ethyl 1,3-oxathiane-2-carboxylate is CCOC(=O)C1OCCCS1.
What is the InChIKey of ethyl 1,3-oxathiane-2-carboxylate?
The InChIKey is UDUZWESQOHRAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-9-6(8)7-10-4-3-5-11-7/h7H,2-5H2,1H3.
What are the key properties of ethyl 1,3-oxathiane-2-carboxylate?
ethyl 1,3-oxathiane-2-carboxylate has a molecular weight of 176.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-oxathiane-2-carboxylate is sourced from PubChem (CID 70084207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).