1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene

C9H6F6S — CID 12567444

IUPAC1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
SMILESFC(F)(F)C(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F6S/c10-8(11,12)7(9(13,14)15)16-6-4-2-1-3-5-6/h1-5,7H
InChIKeyBPSMVSJDJAFEIC-UHFFFAOYSA-N
MW260.20 g/mol
LogP4.27
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene

1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene (PubChem CID 12567444) has the molecular formula C9H6F6S and a molecular weight of 260.20 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
PubChem CID12567444
Molecular FormulaC9H6F6S
Molecular Weight260.20 g/mol
Exact Mass260.01
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
SMILESFC(F)(F)C(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H6F6S/c10-8(11,12)7(9(13,14)15)16-6-4-2-1-3-5-6/h1-5,7H
InChIKeyBPSMVSJDJAFEIC-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene
CID 101153777
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene
CID 15639803
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
bis(trifluoromethylsulfonyl)methylsulfanylbenzene
CID 162538123
1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene
CID 14604424
1-(2,2,2-trifluoro-1-phenylsulfanylethyl)naphthalene
CID 14297319
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
CID 138970977
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
1,1,1,3,3,3-hexafluoro-2-[phenylsulfanyl(triphenylgermyl)methyl]propan-2-ol
CID 10031381

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene (CID 12567444) is 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene is FC(F)(F)C(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene?
The InChIKey is BPSMVSJDJAFEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6S/c10-8(11,12)7(9(13,14)15)16-6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene?
1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene has a molecular weight of 260.20 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene is sourced from PubChem (CID 12567444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).