ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate

C10H14O5S — CID 134892391

IUPACethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(C)OCC(OC(C)=O)S1
InChIInChI=1S/C10H14O5S/c1-4-13-10(12)9-6(2)14-5-8(16-9)15-7(3)11/h8H,4-5H2,1-3H3
InChIKeyONCRJRAKQZQIFR-UHFFFAOYSA-N
MW246.28 g/mol
LogP1.43
Rot. Bonds3

About ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate

ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 134892391) has the molecular formula C10H14O5S and a molecular weight of 246.28 g/mol. Its IUPAC name is ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID134892391
Molecular FormulaC10H14O5S
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Nameethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(C)OCC(OC(C)=O)S1
InChIInChI=1S/C10H14O5S/c1-4-13-10(12)9-6(2)14-5-8(16-9)15-7(3)11/h8H,4-5H2,1-3H3
InChIKeyONCRJRAKQZQIFR-UHFFFAOYSA-N
XLogP1.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10058017
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CID 66764555
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CID 129049274
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CID 10564551
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CID 10857364
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 134892391) is ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate is CCOC(=O)C1=C(C)OCC(OC(C)=O)S1.
What is the InChIKey of ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is ONCRJRAKQZQIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S/c1-4-13-10(12)9-6(2)14-5-8(16-9)15-7(3)11/h8H,4-5H2,1-3H3.
What are the key properties of ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate?
ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 246.28 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 134892391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).