5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene

C16H17FOS — CID 142628612

IUPAC5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
SMILESC=CC1(Sc2ccccc2)C=CC=CC1(F)OCC
InChIInChI=1S/C16H17FOS/c1-3-15(19-14-10-6-5-7-11-14)12-8-9-13-16(15,17)18-4-2/h3,5-13H,1,4H2,2H3
InChIKeyNPBXBWGCAAIJFD-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.53
Rot. Bonds5

About 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene

5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene (PubChem CID 142628612) has the molecular formula C16H17FOS and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
PubChem CID142628612
Molecular FormulaC16H17FOS
Molecular Weight276.38 g/mol
Exact Mass276.10
IUPAC Name5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
SMILESC=CC1(Sc2ccccc2)C=CC=CC1(F)OCC
InChIInChI=1S/C16H17FOS/c1-3-15(19-14-10-6-5-7-11-14)12-8-9-13-16(15,17)18-4-2/h3,5-13H,1,4H2,2H3
InChIKeyNPBXBWGCAAIJFD-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-methoxy-1-phenylselanylprop-1-en-2-yl]sulfanylbenzene
CID 132507900
carbon monoxide;[(Z)-1,4-diethoxy-4-methyl-3-phenylsulfanylpent-2-enylidene]chromium
CID 135077081
[(2E,6E,10E,14E,18E,22E)-1-(fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
CID 58409855
5-Methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 71165802
[1-(Fluoromethoxy)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-13-yl]sulfanylbenzene
CID 76779019
1-Fluoro-4-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]benzene
CID 88239513
(4-Methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium
CID 140641926
5-(Benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
CID 142628605
5-Ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628606
1-Fluoro-4-[(1-methoxycyclohexa-2,4-dien-1-yl)methylsulfanyl]benzene
CID 150256500
2-[2,2-Difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran
CID 175576123
2,2,5,5-Tetramethyl-3-phenylsulfanylfuran
CID 13171787

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene (CID 142628612) is 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene is C=CC1(Sc2ccccc2)C=CC=CC1(F)OCC.
What is the InChIKey of 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene?
The InChIKey is NPBXBWGCAAIJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FOS/c1-3-15(19-14-10-6-5-7-11-14)12-8-9-13-16(15,17)18-4-2/h3,5-13H,1,4H2,2H3.
What are the key properties of 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene?
5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene has a molecular weight of 276.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 142628612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).