(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium

C16H18F3OS+ — CID 140641926

IUPAC(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium
SMILESCOC1=C(C)CC([S+](c2ccccc2)C(F)(F)F)C=C1C
InChIInChI=1S/C16H18F3OS/c1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13/h4-9,14H,10H2,1-3H3/q+1
InChIKeyHTDHHAHLGSLWSO-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.82
Rot. Bonds3

About (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium

(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium (PubChem CID 140641926) has the molecular formula C16H18F3OS+ and a molecular weight of 315.38 g/mol. Its IUPAC name is (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium.

Molecular Properties

Compound Name(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium
PubChem CID140641926
Molecular FormulaC16H18F3OS+
Molecular Weight315.38 g/mol
Exact Mass315.10
IUPAC Name(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium
SMILESCOC1=C(C)CC([S+](c2ccccc2)C(F)(F)F)C=C1C
InChIInChI=1S/C16H18F3OS/c1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13/h4-9,14H,10H2,1-3H3/q+1
InChIKeyHTDHHAHLGSLWSO-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(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
5-Ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628606
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-[(3E,5E)-5-(difluoromethoxy)hepta-1,3,5-trien-3-yl]thiophene
CID 155176690
2-[2,2-Difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran
CID 175576123
[[(1Z)-2-methoxybuta-1,3-dienyl]thio]benzene
CID 12308500
[(E)-5-methoxy-3-methylidenepent-4-enyl]sulfanylbenzene
CID 13215981
(2R,6R)-6-ethyl-5-methyl-2-(phenylsulfanylmethyl)-3,6-dihydro-2H-pyran
CID 15227553
[(E)-2-but-3-en-2-yloxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 11043976

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium?
The IUPAC name of (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium (CID 140641926) is (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium.
What is the SMILES notation for (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium?
The canonical SMILES for (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium is COC1=C(C)CC([S+](c2ccccc2)C(F)(F)F)C=C1C.
What is the InChIKey of (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium?
The InChIKey is HTDHHAHLGSLWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3OS/c1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13/h4-9,14H,10H2,1-3H3/q+1.
What are the key properties of (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium?
(4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium has a molecular weight of 315.38 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3,5-dimethylcyclohexa-2,4-dien-1-yl)-phenyl-(trifluoromethyl)sulfanium is sourced from PubChem (CID 140641926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).