(5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate

C10H15NO6S — CID 539028

IUPAC(5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate
SMILESCC(=O)OC1CSCC(OC(C)=O)C1(C)[N+](=O)[O-]
InChIInChI=1S/C10H15NO6S/c1-6(12)16-8-4-18-5-9(17-7(2)13)10(8,3)11(14)15/h8-9H,4-5H2,1-3H3
InChIKeyNPJYSYQGUUAUIN-UHFFFAOYSA-N
MW277.30 g/mol
LogP0.63
Rot. Bonds3

About (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate

(5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate (PubChem CID 539028) has the molecular formula C10H15NO6S and a molecular weight of 277.30 g/mol. Its IUPAC name is (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate
PubChem CID539028
Molecular FormulaC10H15NO6S
Molecular Weight277.30 g/mol
Exact Mass277.06
IUPAC Name(5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate
SMILESCC(=O)OC1CSCC(OC(C)=O)C1(C)[N+](=O)[O-]
InChIInChI=1S/C10H15NO6S/c1-6(12)16-8-4-18-5-9(17-7(2)13)10(8,3)11(14)15/h8-9H,4-5H2,1-3H3
InChIKeyNPJYSYQGUUAUIN-UHFFFAOYSA-N
XLogP0.63
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,4S,5S,6S)-4,5,6-triacetyloxythiepan-3-yl] acetate
CID 101100292
(2,2,5,5-tetramethyl-3-nitrooxypyrrolidin-1-yl) acetate
CID 85469840
[(2S,3R)-3-acetyloxy-1,4-dinitropiperazin-2-yl] acetate
CID 27871435
(2,2-dimethyloxan-3-yl) acetate
CID 155712609
(7-acetyloxy-5-thia-10,11-diazadispiro[3.1.36.24]undecan-3-yl) acetate
CID 121002233
[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
CID 102445283
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
CID 524259
(3-cyclopentyl-2,2-dimethylcyclopentyl) acetate
CID 11521441
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate?
The IUPAC name of (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate (CID 539028) is (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate.
What is the SMILES notation for (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate?
The canonical SMILES for (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate is CC(=O)OC1CSCC(OC(C)=O)C1(C)[N+](=O)[O-].
What is the InChIKey of (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate?
The InChIKey is NPJYSYQGUUAUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6S/c1-6(12)16-8-4-18-5-9(17-7(2)13)10(8,3)11(14)15/h8-9H,4-5H2,1-3H3.
What are the key properties of (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate?
(5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate has a molecular weight of 277.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-4-methyl-4-nitrothian-3-yl) acetate is sourced from PubChem (CID 539028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).