methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate

C6H8O3S — CID 11030115

IUPACmethyl 2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCOC(=O)C1=COCCS1
InChIInChI=1S/C6H8O3S/c1-8-6(7)5-4-9-2-3-10-5/h4H,2-3H2,1H3
InChIKeyFPIRXOKDUKGATR-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.76
Rot. Bonds1

About methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate

methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 11030115) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID11030115
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Namemethyl 2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCOC(=O)C1=COCCS1
InChIInChI=1S/C6H8O3S/c1-8-6(7)5-4-9-2-3-10-5/h4H,2-3H2,1H3
InChIKeyFPIRXOKDUKGATR-UHFFFAOYSA-N
XLogP0.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 11030115) is methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate is COC(=O)C1=COCCS1.
What is the InChIKey of methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is FPIRXOKDUKGATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-8-6(7)5-4-9-2-3-10-5/h4H,2-3H2,1H3.
What are the key properties of methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate?
methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 160.19 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 11030115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).