[(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate

C6H8O4S — CID 100947044

IUPAC[(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate
SMILESCC(=O)O[C@@H]1C=CCS(=O)O1
InChIInChI=1S/C6H8O4S/c1-5(7)9-6-3-2-4-11(8)10-6/h2-3,6H,4H2,1H3/t6-,11?/m0/s1
InChIKeyNBVLKWJPXNSKAY-OCAOPBLFSA-N
MW176.19 g/mol
LogP0.13
Rot. Bonds1

About [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate

[(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate (PubChem CID 100947044) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate.

Molecular Properties

Compound Name[(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate
PubChem CID100947044
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name[(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate
SMILESCC(=O)O[C@@H]1C=CCS(=O)O1
InChIInChI=1S/C6H8O4S/c1-5(7)9-6-3-2-4-11(8)10-6/h2-3,6H,4H2,1H3/t6-,11?/m0/s1
InChIKeyNBVLKWJPXNSKAY-OCAOPBLFSA-N
XLogP0.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,6R)-2-oxooxathian-6-yl] acetate
CID 134986503
2,5-dihydro-1,2-oxazol-5-yl acetate
CID 57174536
(1',3'-dioxospiro[2,5-dihydropyran-6,2'-indene]-2-yl) acetate
CID 15584921
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
(2-acetyloxycyclopent-3-en-1-yl) acetate
CID 12696430
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(1S,2S,5R,6R)-5-acetyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
CID 11218099
(6-methyl-5-oxo-2H-pyran-2-yl) acetate
CID 13031642
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
1,4-dioxaspiro[4.5]decan-8-yl acetate
CID 45037040
(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 66903254
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342

Frequently Asked Questions

What is the IUPAC name of [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate?
The IUPAC name of [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate (CID 100947044) is [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate.
What is the SMILES notation for [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate?
The canonical SMILES for [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate is CC(=O)O[C@@H]1C=CCS(=O)O1.
What is the InChIKey of [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate?
The InChIKey is NBVLKWJPXNSKAY-OCAOPBLFSA-N. The full InChI is InChI=1S/C6H8O4S/c1-5(7)9-6-3-2-4-11(8)10-6/h2-3,6H,4H2,1H3/t6-,11?/m0/s1.
What are the key properties of [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate?
[(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate has a molecular weight of 176.19 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2-oxo-3,6-dihydrooxathiin-6-yl] acetate is sourced from PubChem (CID 100947044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).