(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide

C9H15BrNO2S+ — CID 138007949

IUPAC(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide
SMILESO=S1(=O)CC[N+]2(CC1)C[C@@H]1C(Br)[C@@H]1C2
InChIInChI=1S/C9H15BrNO2S/c10-9-7-5-11(6-8(7)9)1-3-14(12,13)4-2-11/h7-9H,1-6H2/q+1/t7-,8+,9?
InChIKeyVDXBEZWYCSXOAB-JVHMLUBASA-N
MW281.20 g/mol
LogP0.25
Rot. Bonds

About (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide

(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide (PubChem CID 138007949) has the molecular formula C9H15BrNO2S+ and a molecular weight of 281.20 g/mol. Its IUPAC name is (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide.

Molecular Properties

Compound Name(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide
PubChem CID138007949
Molecular FormulaC9H15BrNO2S+
Molecular Weight281.20 g/mol
Exact Mass280.00
IUPAC Name(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide
SMILESO=S1(=O)CC[N+]2(CC1)C[C@@H]1C(Br)[C@@H]1C2
InChIInChI=1S/C9H15BrNO2S/c10-9-7-5-11(6-8(7)9)1-3-14(12,13)4-2-11/h7-9H,1-6H2/q+1/t7-,8+,9?
InChIKeyVDXBEZWYCSXOAB-JVHMLUBASA-N
XLogP0.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide with MolForge

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Related Compounds

(3aS,6aR)-spiro[1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ium-5,4'-1,4-thiazinan-4-ium] 1',1'-dioxide
CID 138046090
(2,3-dimethyl-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
CID 138007946
9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide
CID 138006218
(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
CID 138046081
4-[(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl]thiane 1,1-dioxide
CID 80667278
CID 174946982
CID 174946982
3'-methyl-1,1-dioxospiro[1,4-thiazinan-4-ium-4,8'-8-azoniabicyclo[3.2.1]octane]-3'-ol chloride
CID 138007972
hydrazine;thiolane 1,1-dioxide
CID 174807221
ethane;thiepane 1,1-dioxide
CID 91582088
ethane;thiane 1,1-dioxide;thiolane 1,1-dioxide
CID 162069522
3-(4-bromothiolan-3-yl)thiolane 1,1-dioxide
CID 83190413
2-deuteriothiirane 1,1-dioxide
CID 141174074

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide?
The IUPAC name of (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide (CID 138007949) is (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide.
What is the SMILES notation for (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide?
The canonical SMILES for (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide is O=S1(=O)CC[N+]2(CC1)C[C@@H]1C(Br)[C@@H]1C2.
What is the InChIKey of (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide?
The InChIKey is VDXBEZWYCSXOAB-JVHMLUBASA-N. The full InChI is InChI=1S/C9H15BrNO2S/c10-9-7-5-11(6-8(7)9)1-3-14(12,13)4-2-11/h7-9H,1-6H2/q+1/t7-,8+,9?.
What are the key properties of (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide?
(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide has a molecular weight of 281.20 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide is sourced from PubChem (CID 138007949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).