(4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium

C19H18FS+ — CID 163869609

IUPAC(4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium
SMILESCC1C=C([S+](c2ccccc2)c2ccc(F)cc2)C=CC1
InChIInChI=1S/C19H18FS/c1-15-6-5-9-19(14-15)21(17-7-3-2-4-8-17)18-12-10-16(20)11-13-18/h2-5,7-15H,6H2,1H3/q+1
InChIKeyPJPYLBQZPXVJKK-UHFFFAOYSA-N
MW297.42 g/mol
LogP5.34
Rot. Bonds3

About (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium

(4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium (PubChem CID 163869609) has the molecular formula C19H18FS+ and a molecular weight of 297.42 g/mol. Its IUPAC name is (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium.

Molecular Properties

Compound Name(4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium
PubChem CID163869609
Molecular FormulaC19H18FS+
Molecular Weight297.42 g/mol
Exact Mass297.11
IUPAC Name(4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium
SMILESCC1C=C([S+](c2ccccc2)c2ccc(F)cc2)C=CC1
InChIInChI=1S/C19H18FS/c1-15-6-5-9-19(14-15)21(17-7-3-2-4-8-17)18-12-10-16(20)11-13-18/h2-5,7-15H,6H2,1H3/q+1
InChIKeyPJPYLBQZPXVJKK-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.42
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-diphenylsulfanium
CID 3497654
bis(4-fluorophenyl)-phenylsulfanium tetrafluoroborate
CID 23133077
(4-fluorophenyl)-phenyl-(4-trimethylsilylphenyl)sulfanium
CID 177286387
(4-fluorophenyl)-(2-methylphenyl)-phenylsulfanium
CID 59733796
(4-fluorophenyl)-diphenylsulfanium;propanoate
CID 159057475
2-chloro-6-methylcyclohexa-1,3-diene
CID 12828163
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
(4-tert-butylphenyl)-bis(4-fluorophenyl)sulfanium
CID 87944098
2-methyl-4-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 131966633
fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692
2,2,3,3-tetramethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyloxetane
CID 163459328
1-fluoro-4-methylbenzene;methylcyclobutane;toluene
CID 145168505

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium?
The IUPAC name of (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium (CID 163869609) is (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium.
What is the SMILES notation for (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium?
The canonical SMILES for (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium is CC1C=C([S+](c2ccccc2)c2ccc(F)cc2)C=CC1.
What is the InChIKey of (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium?
The InChIKey is PJPYLBQZPXVJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FS/c1-15-6-5-9-19(14-15)21(17-7-3-2-4-8-17)18-12-10-16(20)11-13-18/h2-5,7-15H,6H2,1H3/q+1.
What are the key properties of (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium?
(4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium has a molecular weight of 297.42 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium is sourced from PubChem (CID 163869609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).