1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene

C12H13F3S — CID 14959289

IUPAC1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene
SMILESC=CCC(CC(F)(F)F)Sc1ccccc1
InChIInChI=1S/C12H13F3S/c1-2-6-11(9-12(13,14)15)16-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2
InChIKeyLNLCZQJHBAMYCJ-UHFFFAOYSA-N
MW246.30 g/mol
LogP4.68
Rot. Bonds5

About 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene

1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene (PubChem CID 14959289) has the molecular formula C12H13F3S and a molecular weight of 246.30 g/mol. Its IUPAC name is 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene.

Molecular Properties

Compound Name1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene
PubChem CID14959289
Molecular FormulaC12H13F3S
Molecular Weight246.30 g/mol
Exact Mass246.07
IUPAC Name1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene
SMILESC=CCC(CC(F)(F)F)Sc1ccccc1
InChIInChI=1S/C12H13F3S/c1-2-6-11(9-12(13,14)15)16-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2
InChIKeyLNLCZQJHBAMYCJ-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 13093427
[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
CID 10632029
(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
CID 10679903
(1R,2S)-1-phenyl-1-phenylsulfanylpent-4-en-2-ol
CID 14787942
(1R,2R)-1-phenyl-1-phenylsulfanylpent-4-en-2-ol
CID 14787941
1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
silyloxy(1,1,1-trifluorohex-5-en-3-yl)silane
CID 173346968
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene
CID 101153777
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
[(4S,5S)-5-phenylocta-1,7-dien-4-yl]benzene
CID 97429057

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene?
The IUPAC name of 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene (CID 14959289) is 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene.
What is the SMILES notation for 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene?
The canonical SMILES for 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene is C=CCC(CC(F)(F)F)Sc1ccccc1.
What is the InChIKey of 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene?
The InChIKey is LNLCZQJHBAMYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3S/c1-2-6-11(9-12(13,14)15)16-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2.
What are the key properties of 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene?
1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene has a molecular weight of 246.30 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene is sourced from PubChem (CID 14959289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).