1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene

C17H14BrF3S2 — CID 101381823

IUPAC1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene
SMILESCSc1ccc(/C(=C(/CBr)Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14BrF3S2/c1-22-13-9-7-12(8-10-13)16(17(19,20)21)15(11-18)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3/b16-15+
InChIKeyPXIXHGLWSYJWQL-FOCLMDBBSA-N
MW419.33 g/mol
LogP6.87
Rot. Bonds5

About 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene

1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene (PubChem CID 101381823) has the molecular formula C17H14BrF3S2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene
PubChem CID101381823
Molecular FormulaC17H14BrF3S2
Molecular Weight419.33 g/mol
Exact Mass417.97
IUPAC Name1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene
SMILESCSc1ccc(/C(=C(/CBr)Sc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14BrF3S2/c1-22-13-9-7-12(8-10-13)16(17(19,20)21)15(11-18)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3/b16-15+
InChIKeyPXIXHGLWSYJWQL-FOCLMDBBSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methoxybenzene
CID 101381812
1-[(Z)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-(trifluoromethyl)benzene
CID 101381807
1-methoxy-4-[(E)-3,3,3-trifluoro-2-phenyl-1-phenylsulfanylprop-1-enyl]benzene
CID 102466577
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658
(3-bromo-3,3-difluoroprop-1-en-2-yl)sulfanylbenzene
CID 10730369
5-phenylsulfanyloct-4-en-4-ylsulfanylbenzene
CID 71368870
fluorobenzene;4-methylsulfanylbenzamide
CID 143044718
[(E)-4-fluorohex-3-en-3-yl]sulfanylbenzene
CID 14792832
benzenethiol;ethane;methylsulfanylbenzene
CID 145032144

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene (CID 101381823) is 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene is CSc1ccc(/C(=C(/CBr)Sc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene?
The InChIKey is PXIXHGLWSYJWQL-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H14BrF3S2/c1-22-13-9-7-12(8-10-13)16(17(19,20)21)15(11-18)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3/b16-15+.
What are the key properties of 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene?
1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene has a molecular weight of 419.33 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromo-1,1,1-trifluoro-3-phenylsulfanylbut-2-en-2-yl]-4-methylsulfanylbenzene is sourced from PubChem (CID 101381823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).