(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene

C16H14F2S — CID 102528016

IUPAC(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene
SMILESC=CC(c1ccccc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H14F2S/c1-2-15(13-9-5-3-6-10-13)16(17,18)19-14-11-7-4-8-12-14/h2-12,15H,1H2
InChIKeyZZYNVXONFFQXEE-UHFFFAOYSA-N
MW276.35 g/mol
LogP5.34
Rot. Bonds5

About (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene

(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene (PubChem CID 102528016) has the molecular formula C16H14F2S and a molecular weight of 276.35 g/mol. Its IUPAC name is (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene.

Molecular Properties

Compound Name(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene
PubChem CID102528016
Molecular FormulaC16H14F2S
Molecular Weight276.35 g/mol
Exact Mass276.08
IUPAC Name(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene
SMILESC=CC(c1ccccc1)C(F)(F)Sc1ccccc1
InChIInChI=1S/C16H14F2S/c1-2-15(13-9-5-3-6-10-13)16(17,18)19-14-11-7-4-8-12-14/h2-12,15H,1H2
InChIKeyZZYNVXONFFQXEE-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.35
LogP ≤ 55.34
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

1,1,1-trichlorobut-3-en-2-ylbenzene
CID 71393559
(2S,3S)-2,3-diphenylpent-4-en-2-ol
CID 11651629
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302
2,2-difluoro-3-phenylbutanedial
CID 154371433
(3R,4R)-2,2,3-trimethyl-4-phenylhex-5-en-3-ol
CID 102279289
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
penta-1,4-dien-3-ylbenzene
CID 15879286
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
2,2-difluoro-1-(4-methoxyphenyl)-2-phenylsulfanylethanol
CID 11572951
1-(1-phenylprop-2-enyldisulfanyl)prop-2-enylbenzene
CID 87154627
[(1R)-1-[(1R)-1-phenylprop-2-enyl]sulfanylprop-2-enyl]benzene
CID 141305061
(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanylbenzene
CID 12780693

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene?
The IUPAC name of (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene (CID 102528016) is (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene.
What is the SMILES notation for (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene?
The canonical SMILES for (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene is C=CC(c1ccccc1)C(F)(F)Sc1ccccc1.
What is the InChIKey of (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene?
The InChIKey is ZZYNVXONFFQXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2S/c1-2-15(13-9-5-3-6-10-13)16(17,18)19-14-11-7-4-8-12-14/h2-12,15H,1H2.
What are the key properties of (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene?
(1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene has a molecular weight of 276.35 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-phenylbut-3-enyl)sulfanylbenzene is sourced from PubChem (CID 102528016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).