2,6-Ditert-butyl-4-(3-sulfanylpropyl)phenol

HCID 545480

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Basic information

CAS: 71728-85-3
Standard SMILES: CC(C)(C)c1cc(CCCS)cc(C(C)(C)C)c1O
InChIKey: QSHPCPMLQGJEAM-UHFFFAOYSA-N
Molecular formula: C17H28OS
Average molar mass: 280.5 g/mol
Monoisotopic mass: 280.18608669

Names & identifiers

Preferred name: 2,6-Ditert-butyl-4-(3-sulfanylpropyl)phenol
IUPAC: 2,6-ditert-butyl-4-(3-sulfanylpropyl)phenol

Names & synonyms

2,6-Ditert-butyl-4-(3-sulfanylpropyl)phenol71728-85-3DTXSID00337909RefChem:248594DTXCID902889962,6-Di-tert-butyl-4-(3-mercaptopropyl)phenol2,6-DI-TERT-BUTYL-4-(3-SULFANYLPROPYL)PHENOLSCHEMBL11569039QSHPCPMLQGJEAM-UHFFFAOYSA-NHTS108762,6-Ditert-butyl-4-(3-sulfanylpropyl)phenol #3-(3,5-di-t-butyl-4-hydroxyphenyl)-1-propanethiol

Database identifiers

CAS: 71728-85-3
PubChem CID: 545480
DTXSID: DTXSID00337909
Nikkaji: J2.076.059A

Properties

Computed structural properties

XLogP: 5.8
Topological polar surface area: 21.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 250

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