[(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate

C8H13NO5S — CID 45101317

IUPAC[(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCCS[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H13NO5S/c1-2-15-6-4-13-7-5(14-9(10)11)3-12-8(6)7/h5-8H,2-4H2,1H3/t5-,6-,7-,8-/m1/s1
InChIKeyTZUIHRQRXAJTKI-WCTZXXKLSA-N
MW235.26 g/mol
LogP0.48
Rot. Bonds4

About [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate

[(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (PubChem CID 45101317) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
PubChem CID45101317
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name[(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCCS[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H13NO5S/c1-2-15-6-4-13-7-5(14-9(10)11)3-12-8(6)7/h5-8H,2-4H2,1H3/t5-,6-,7-,8-/m1/s1
InChIKeyTZUIHRQRXAJTKI-WCTZXXKLSA-N
XLogP0.48
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate (CID 45101317) is [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is CCS[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
The InChIKey is TZUIHRQRXAJTKI-WCTZXXKLSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-2-15-6-4-13-7-5(14-9(10)11)3-12-8(6)7/h5-8H,2-4H2,1H3/t5-,6-,7-,8-/m1/s1.
What are the key properties of [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate?
[(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate has a molecular weight of 235.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 45101317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).