Sulfide, tert-butyl octyl

HCID 96082

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Basic information

CAS: 6044-58-2
Standard SMILES: CCCCCCCCSC(C)(C)C
InChIKey: MNLAIIIKXCPPDU-UHFFFAOYSA-N
Molecular formula: C12H26S
Average molar mass: 202.4 g/mol
Monoisotopic mass: 202.175522

Names & identifiers

Preferred name: Sulfide, tert-butyl octyl
IUPAC: 1-tert-butylsulfanyloctane

Names & synonyms

Sulfide, tert-butyl octyl6044-58-21-(tert-butylsulfanyl)octaneV14HIJ1J461-((1,1-Dimethylethyl)thio)octaneNSC-51018NSC51018NSC 51018tert-butyl-octyl-sulfideUNII-V14HIJ1J46SCHEMBL9857817OCTYL-TERT-BUTYL SULFIDE

Show more names

DTXSID702091841-OCTYL TERT-BUTYL SULFIDEOCTANE, 1-((1,1-DIMETHYLETHYL)THIO)-

Database identifiers

CAS: 6044-58-2
PubChem CID: 96082
DTXSID: DTXSID70209184
UNII: V14HIJ1J46
Nikkaji: J604.271F

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 8
Heavy atoms: 13
Formal charge: 0
Complexity: 102

Experimental & physicochemical properties

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