[(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene

C18H15F3OS — CID 11099757

IUPAC[(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene
SMILESFC(F)(F)/C(=C\Sc1ccccc1)OC/C=C/c1ccccc1
InChIInChI=1S/C18H15F3OS/c19-18(20,21)17(14-23-16-11-5-2-6-12-16)22-13-7-10-15-8-3-1-4-9-15/h1-12,14H,13H2/b10-7+,17-14+
InChIKeyVPZVGMGSMAVTPV-GKOPTJFUSA-N
MW336.38 g/mol
LogP5.91
Rot. Bonds6

About [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene

[(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene (PubChem CID 11099757) has the molecular formula C18H15F3OS and a molecular weight of 336.38 g/mol. Its IUPAC name is [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene
PubChem CID11099757
Molecular FormulaC18H15F3OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name[(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene
SMILESFC(F)(F)/C(=C\Sc1ccccc1)OC/C=C/c1ccccc1
InChIInChI=1S/C18H15F3OS/c19-18(20,21)17(14-23-16-11-5-2-6-12-16)22-13-7-10-15-8-3-1-4-9-15/h1-12,14H,13H2/b10-7+,17-14+
InChIKeyVPZVGMGSMAVTPV-GKOPTJFUSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.38
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
CID 10641442
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
CID 10712042
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302
(4-Methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium
CID 140641926
1-[1-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]sulfanylethenylsulfanyl]-3-(trifluoromethyl)benzene
CID 144776844
4-[3-(Trifluoromethyl)phenyl]-1,4-oxathian-4-ium
CID 164836018
7,8-Difluoro-10-methoxybenzo[c][1]benzothiepine
CID 175841442
7,8-Difluoro-10-prop-2-enoxybenzo[c][1]benzothiepine
CID 175841447
4-[4-(Trifluoromethyl)phenyl]-1,4-oxathian-4-ium
CID 176592166
4-[2-(Trifluoromethyl)phenyl]-1,4-oxathian-4-ium
CID 176808022
[(1Z,3E)-5-methoxy-1-phenylpenta-1,3-dien-2-yl]sulfanylbenzene
CID 101392254

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene (CID 11099757) is [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene is FC(F)(F)/C(=C\Sc1ccccc1)OC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene?
The InChIKey is VPZVGMGSMAVTPV-GKOPTJFUSA-N. The full InChI is InChI=1S/C18H15F3OS/c19-18(20,21)17(14-23-16-11-5-2-6-12-16)22-13-7-10-15-8-3-1-4-9-15/h1-12,14H,13H2/b10-7+,17-14+.
What are the key properties of [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene?
[(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene has a molecular weight of 336.38 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3,3-trifluoro-2-[(E)-3-phenylprop-2-enoxy]prop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 11099757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).