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

C6H9NO5S3-4 — CID 87461078

IUPAC[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide
SMILESO=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2S.[S-2].[S-2]
InChIInChI=1S/C6H9NO5S.2S/c8-7(9)12-3-1-10-6-4(13)2-11-5(3)6;;/h3-6,13H,1-2H2;;/q;2*-2/t3-,4+,5-,6-;;/m1../s1
InChIKeyQDAUSUAFKPKINS-MGXNYLRYSA-N
MW271.34 g/mol
LogP-0.35
Rot. Bonds2

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

[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide (PubChem CID 87461078) has the molecular formula C6H9NO5S3-4 and a molecular weight of 271.34 g/mol. Its IUPAC name is [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide.

Molecular Properties

Compound Name[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide
PubChem CID87461078
Molecular FormulaC6H9NO5S3-4
Molecular Weight271.34 g/mol
Exact Mass270.97
IUPAC Name[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide
SMILESO=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2S.[S-2].[S-2]
InChIInChI=1S/C6H9NO5S.2S/c8-7(9)12-3-1-10-6-4(13)2-11-5(3)6;;/h3-6,13H,1-2H2;;/q;2*-2/t3-,4+,5-,6-;;/m1../s1
InChIKeyQDAUSUAFKPKINS-MGXNYLRYSA-N
XLogP-0.35
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 68664701
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 7048690
[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
CID 67718674
[(3R,3aR,6S,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10655277
[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067630
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate
CID 25129843
[6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 68540976
(6-methylsulfinyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) nitrate
CID 11276431

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide?
The IUPAC name of [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide (CID 87461078) is [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide.
What is the SMILES notation for [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide?
The canonical SMILES for [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide is O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2S.[S-2].[S-2].
What is the InChIKey of [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide?
The InChIKey is QDAUSUAFKPKINS-MGXNYLRYSA-N. The full InChI is InChI=1S/C6H9NO5S.2S/c8-7(9)12-3-1-10-6-4(13)2-11-5(3)6;;/h3-6,13H,1-2H2;;/q;2*-2/t3-,4+,5-,6-;;/m1../s1.
What are the key properties of [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide?
[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide has a molecular weight of 271.34 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide is sourced from PubChem (CID 87461078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).