9-Thiabicyclo[3.3.1]nonane

HCID 136103

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Basic information

CAS: 281-15-2
Standard SMILES: C1CC2CCCC(C1)S2
InChIKey: PXIVTQKYHYIJES-UHFFFAOYSA-N
Molecular formula: C8H14S
Average molar mass: 142.26 g/mol
Monoisotopic mass: 142.08162162

Names & identifiers

Preferred name: 9-Thiabicyclo[3.3.1]nonane
IUPAC: 9-thiabicyclo[3.3.1]nonane

Names & synonyms

9-Thiabicyclo[3.3.1]nonane9-Thiabicyclo(3.3.1)nonane281-15-2DTXSID80182373NSC 135426RefChem:108200DTXCID90104864InChI=1/C8H14S/c1-3-7-5-2-6-8(4-1)9-7/h7-8H,1-6HNSC135426SCHEMBL10651546SCHEMBL19688311NSC-135426

Database identifiers

CAS: 281-15-2
PubChem CID: 136103
DTXSID: DTXSID80182373
Nikkaji: J1.495.245D

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 80.7

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