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

C15H15FOS — CID 142628606

IUPAC5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
SMILESC=CC1(Sc2ccccc2)C=CC=CC1(F)OC
InChIInChI=1S/C15H15FOS/c1-3-14(18-13-9-5-4-6-10-13)11-7-8-12-15(14,16)17-2/h3-12H,1H2,2H3
InChIKeySSDSTJCCGRUTNJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.14
Rot. Bonds4

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

5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene (PubChem CID 142628606) has the molecular formula C15H15FOS and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
PubChem CID142628606
Molecular FormulaC15H15FOS
Molecular Weight262.35 g/mol
Exact Mass262.08
IUPAC Name5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
SMILESC=CC1(Sc2ccccc2)C=CC=CC1(F)OC
InChIInChI=1S/C15H15FOS/c1-3-14(18-13-9-5-4-6-10-13)11-7-8-12-15(14,16)17-2/h3-12H,1H2,2H3
InChIKeySSDSTJCCGRUTNJ-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.14
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

[(E)-4-methoxybut-2-enyl]sulfanylbenzene
CID 177930234
[(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
(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-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628612
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-(1-Phenylsulfanylethenyl)oxirane
CID 11378835
Benzene, [(2-methoxy-1-methylene-2-propenyl)thio]-
CID 12291781
[[(1Z)-2-methoxybuta-1,3-dienyl]thio]benzene
CID 12308500

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene (CID 142628606) is 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene is C=CC1(Sc2ccccc2)C=CC=CC1(F)OC.
What is the InChIKey of 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene?
The InChIKey is SSDSTJCCGRUTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FOS/c1-3-14(18-13-9-5-4-6-10-13)11-7-8-12-15(14,16)17-2/h3-12H,1H2,2H3.
What are the key properties of 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene?
5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene has a molecular weight of 262.35 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 142628606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).