O-azidosulfonyl methanethioate

CHN3O3S2 — CID 135223066

IUPACO-azidosulfonyl methanethioate
SMILES[N-]=[N+]=NS(=O)(=O)OC=S
InChIInChI=1S/CHN3O3S2/c2-3-4-9(5,6)7-1-8/h1H
InChIKeyBUBDJDWSENSFFD-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.52
Rot. Bonds3

About O-azidosulfonyl methanethioate

O-azidosulfonyl methanethioate (PubChem CID 135223066) has the molecular formula CHN3O3S2 and a molecular weight of 167.17 g/mol. Its IUPAC name is O-azidosulfonyl methanethioate.

Molecular Properties

Compound NameO-azidosulfonyl methanethioate
PubChem CID135223066
Molecular FormulaCHN3O3S2
Molecular Weight167.17 g/mol
Exact Mass166.95
IUPAC NameO-azidosulfonyl methanethioate
SMILES[N-]=[N+]=NS(=O)(=O)OC=S
InChIInChI=1S/CHN3O3S2/c2-3-4-9(5,6)7-1-8/h1H
InChIKeyBUBDJDWSENSFFD-UHFFFAOYSA-N
XLogP0.52
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

azido N-diazosulfamate
CID 18945546
sulfuryl diazide
CID 15191028
ethoxyethane;sulfuryl diazide
CID 174776903
N-diazo-1-trimethylsilylethanesulfonamide
CID 87276319
molecular nitrogen;styrene;2,2,2-trichloroethyl N-diazosulfamate
CID 158415439
1-[azidosulfonyl(methyl)amino]-3-methoxypropane
CID 87527911
5-azidosulfonyl-2-azidosulfonyloxybenzoic acid
CID 88815060
N-diazo-2-(oxiran-2-ylmethoxy)ethanesulfonamide
CID 57207034
methyl 2-azidosulfonyl-2,2-difluoroacetate
CID 12916791
2-(2-azidosulfonylphenoxy)-N-diazobenzenesulfonamide
CID 19882754
N-diazo-1H-pyrazole-4-sulfonamide
CID 60917164
N-diazo-3,3,3-trifluoropropane-1-sulfonamide
CID 150037607

Frequently Asked Questions

What is the IUPAC name of O-azidosulfonyl methanethioate?
The IUPAC name of O-azidosulfonyl methanethioate (CID 135223066) is O-azidosulfonyl methanethioate.
What is the SMILES notation for O-azidosulfonyl methanethioate?
The canonical SMILES for O-azidosulfonyl methanethioate is [N-]=[N+]=NS(=O)(=O)OC=S.
What is the InChIKey of O-azidosulfonyl methanethioate?
The InChIKey is BUBDJDWSENSFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/CHN3O3S2/c2-3-4-9(5,6)7-1-8/h1H.
What are the key properties of O-azidosulfonyl methanethioate?
O-azidosulfonyl methanethioate has a molecular weight of 167.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-azidosulfonyl methanethioate is sourced from PubChem (CID 135223066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).