[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate

C6H9NO6S — CID 40531556

IUPAC[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C6H9NO6S/c1-4(8)13-6-3-14(11,12)2-5(6)7(9)10/h5-6H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyWMGJCCGXTDFFKU-PHDIDXHHSA-N
MW223.21 g/mol
LogP-1.01
Rot. Bonds2

About [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate

[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate (PubChem CID 40531556) has the molecular formula C6H9NO6S and a molecular weight of 223.21 g/mol. Its IUPAC name is [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate
PubChem CID40531556
Molecular FormulaC6H9NO6S
Molecular Weight223.21 g/mol
Exact Mass223.02
IUPAC Name[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C6H9NO6S/c1-4(8)13-6-3-14(11,12)2-5(6)7(9)10/h5-6H,2-3H2,1H3/t5-,6-/m1/s1
InChIKeyWMGJCCGXTDFFKU-PHDIDXHHSA-N
XLogP-1.01
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide
CID 40537704
[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl] acetate
CID 6994876
[4-(4-acetyloxy-1,1-dioxothiolan-3-yl)sulfanyl-1,1-dioxothiolan-3-yl] acetate
CID 12571134
4-nitro-1,1-dioxothiolan-3-ol
CID 4128839
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3S)-3-acetyloxy-5-ethoxy-2-nitrocyclohexyl] acetate
CID 23270681
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(1R,2R,3S)-3-formyl-2-nitrocyclohexyl] acetate
CID 10081988
[(3S,4R)-4-carbonochloridoyloxy-1,1-dioxothiolan-3-yl] carbonochloridate
CID 98144247
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate?
The IUPAC name of [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate (CID 40531556) is [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate?
The canonical SMILES for [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate is CC(=O)O[C@@H]1CS(=O)(=O)C[C@H]1[N+](=O)[O-].
What is the InChIKey of [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate?
The InChIKey is WMGJCCGXTDFFKU-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H9NO6S/c1-4(8)13-6-3-14(11,12)2-5(6)7(9)10/h5-6H,2-3H2,1H3/t5-,6-/m1/s1.
What are the key properties of [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate?
[(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate has a molecular weight of 223.21 g/mol, XLogP of -1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-nitro-1,1-dioxothiolan-3-yl] acetate is sourced from PubChem (CID 40531556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).