[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene

C14H15F3OS — CID 10661002

IUPAC[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene
SMILESC=CC/C(Sc1ccccc1)=C(\OCC)C(F)(F)F
InChIInChI=1S/C14H15F3OS/c1-3-8-12(13(18-4-2)14(15,16)17)19-11-9-6-5-7-10-11/h3,5-7,9-10H,1,4,8H2,2H3/b13-12+
InChIKeyINCSXVXTQLHXNG-OUKQBFOZSA-N
MW288.33 g/mol
LogP5.17
Rot. Bonds6

About [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene

[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene (PubChem CID 10661002) has the molecular formula C14H15F3OS and a molecular weight of 288.33 g/mol. Its IUPAC name is [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene
PubChem CID10661002
Molecular FormulaC14H15F3OS
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene
SMILESC=CC/C(Sc1ccccc1)=C(\OCC)C(F)(F)F
InChIInChI=1S/C14H15F3OS/c1-3-8-12(13(18-4-2)14(15,16)17)19-11-9-6-5-7-10-11/h3,5-7,9-10H,1,4,8H2,2H3/b13-12+
InChIKeyINCSXVXTQLHXNG-OUKQBFOZSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.33
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
Benzene, [(2,2-difluoro-1-methylethenyl)thio]-
CID 11194757
S-phenyl (Z)-2-fluoro-3-methoxyprop-2-enethioate
CID 15324378
(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
3,4,4-Trifluoro-4-phenylsulfanylbutan-2-one
CID 13492164
1,1,2-Trifluoro-1-(phenylsulfanyl)pentan-3-one
CID 13492166
2-(Phenylthio)-2,2-difluoroethanol
CID 51033051
1,1-Difluoroethylsulfanylbenzene
CID 71669251
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
Methyl 2,2-difluoro-2-phenylsulfanylacetate
CID 15152844

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene?
The IUPAC name of [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene (CID 10661002) is [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene.
What is the SMILES notation for [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene?
The canonical SMILES for [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene is C=CC/C(Sc1ccccc1)=C(\OCC)C(F)(F)F.
What is the InChIKey of [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene?
The InChIKey is INCSXVXTQLHXNG-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H15F3OS/c1-3-8-12(13(18-4-2)14(15,16)17)19-11-9-6-5-7-10-11/h3,5-7,9-10H,1,4,8H2,2H3/b13-12+.
What are the key properties of [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene?
[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene has a molecular weight of 288.33 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene is sourced from PubChem (CID 10661002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).