tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane

C21H28F2S — CID 155032456

IUPACtert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane
SMILESCCC(F)(F)CCS(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H28F2S/c1-5-21(22,23)16-17-24(20(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,5,16-17H2,1-4H3
InChIKeyYMQNDOPCQBXEPU-UHFFFAOYSA-N
MW350.52 g/mol
LogP7.14
Rot. Bonds6

About tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane

tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane (PubChem CID 155032456) has the molecular formula C21H28F2S and a molecular weight of 350.52 g/mol. Its IUPAC name is tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane.

Molecular Properties

Compound Nametert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane
PubChem CID155032456
Molecular FormulaC21H28F2S
Molecular Weight350.52 g/mol
Exact Mass350.19
IUPAC Nametert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane
SMILESCCC(F)(F)CCS(c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C21H28F2S/c1-5-21(22,23)16-17-24(20(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,5,16-17H2,1-4H3
InChIKeyYMQNDOPCQBXEPU-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Diphenyl sulfide
CID 8766
Benzene, 1,1'-(1,2-ethanediylbis(thio))bis-
CID 69317
(Ethylthio)benzene
CID 12144
Phenyl propyl sulfide
CID 13407
Benzene, (butylthio)-
CID 136905
Prenylphenyl sulfide
CID 329234
Cyclopropyldiphenylsulphonium tetrafluoroborate
CID 2724210
Methyldiphenylsulphonium tetrafluoroborate(1-)
CID 2758717
1-Propene, 3,3,3-Trifluoro-1,1,2-tris(phenylthio)-
CID 616198
((1-Methylethyl)thio)benzene
CID 76397
Isobutylthiobenzene
CID 83327
Bis(4-fluorophenyl)sulfane
CID 11229781

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane?
The IUPAC name of tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane (CID 155032456) is tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane.
What is the SMILES notation for tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane?
The canonical SMILES for tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane is CCC(F)(F)CCS(c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane?
The InChIKey is YMQNDOPCQBXEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2S/c1-5-21(22,23)16-17-24(20(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,5,16-17H2,1-4H3.
What are the key properties of tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane?
tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane has a molecular weight of 350.52 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3,3-difluoropentyl)-diphenyl-λ4-sulfane is sourced from PubChem (CID 155032456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).