(3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide

C6H9N3O4S — CID 10976952

IUPAC(3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide
SMILES[N-]=[N+]=N[C@H]1CC[C@@H]2OS(=O)(=O)O[C@@H]2C1
InChIInChI=1S/C6H9N3O4S/c7-9-8-4-1-2-5-6(3-4)13-14(10,11)12-5/h4-6H,1-3H2/t4-,5-,6+/m0/s1
InChIKeyRZVUTVHDWDSFRE-HCWXCVPCSA-N
MW219.22 g/mol
LogP0.88
Rot. Bonds1

About (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide

(3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide (PubChem CID 10976952) has the molecular formula C6H9N3O4S and a molecular weight of 219.22 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide
PubChem CID10976952
Molecular FormulaC6H9N3O4S
Molecular Weight219.22 g/mol
Exact Mass219.03
IUPAC Name(3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide
SMILES[N-]=[N+]=N[C@H]1CC[C@@H]2OS(=O)(=O)O[C@@H]2C1
InChIInChI=1S/C6H9N3O4S/c7-9-8-4-1-2-5-6(3-4)13-14(10,11)12-5/h4-6H,1-3H2/t4-,5-,6+/m0/s1
InChIKeyRZVUTVHDWDSFRE-HCWXCVPCSA-N
XLogP0.88
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide with MolForge

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Related Compounds

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CID 14917746
(3-azidocyclobutyl) formate
CID 57097738
cis-(3S,5R)-3,5-diazidocyclohexan-1-one
CID 118066035
(4S,6S)-4,6-dicyclohexyl-1,3,2-dioxathiane 2,2-dioxide
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(3S,5R)-3-azido-5-methoxy-1-methylpiperidine
CID 89090851
6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 90990198
(4aR,6S,8aR)-6-azido-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 130968980
(2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid
CID 101411138
(2S,4R)-4-azido-2-phenyloxane
CID 156594188
(2S)-4-azido-2-phenyloxane
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(2R,4R)-4-azido-2-phenyloxane
CID 86610160

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide?
The IUPAC name of (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide (CID 10976952) is (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide.
What is the SMILES notation for (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide?
The canonical SMILES for (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide is [N-]=[N+]=N[C@H]1CC[C@@H]2OS(=O)(=O)O[C@@H]2C1.
What is the InChIKey of (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide?
The InChIKey is RZVUTVHDWDSFRE-HCWXCVPCSA-N. The full InChI is InChI=1S/C6H9N3O4S/c7-9-8-4-1-2-5-6(3-4)13-14(10,11)12-5/h4-6H,1-3H2/t4-,5-,6+/m0/s1.
What are the key properties of (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide?
(3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide has a molecular weight of 219.22 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-azido-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2,2-dioxide is sourced from PubChem (CID 10976952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).