1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium

C20H16F3INS+ — CID 88786458

IUPAC1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
SMILESCSc1c(-c2ccccc2)c[n+](CI)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3INS/c1-26-19-17(14-6-3-2-4-7-14)11-25(13-24)12-18(19)15-8-5-9-16(10-15)20(21,22)23/h2-12H,13H2,1H3/q+1
InChIKeyUUYNHLLKOBGTCU-UHFFFAOYSA-N
MW486.32 g/mol
LogP6.44
Rot. Bonds4

About 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium

1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium (PubChem CID 88786458) has the molecular formula C20H16F3INS+ and a molecular weight of 486.32 g/mol. Its IUPAC name is 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
PubChem CID88786458
Molecular FormulaC20H16F3INS+
Molecular Weight486.32 g/mol
Exact Mass486.00
IUPAC Name1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
SMILESCSc1c(-c2ccccc2)c[n+](CI)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3INS/c1-26-19-17(14-6-3-2-4-7-14)11-25(13-24)12-18(19)15-8-5-9-16(10-15)20(21,22)23/h2-12H,13H2,1H3/q+1
InChIKeyUUYNHLLKOBGTCU-UHFFFAOYSA-N
XLogP6.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;methanesulfonate
CID 88786457
4-chloro-1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
CID 23345832
1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 46311910
2-[2-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 122476365
3-(3-bromophenyl)-1-methyl-4-methylsulfanyl-5-phenylpyridin-1-ium;trifluoromethanesulfonate
CID 23345721
3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]thiophene
CID 22745850
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
[2-[3-(trifluoromethyl)phenyl]phenyl]phosphane
CID 175247620
2-fluoro-4-iodo-1-[3-(trifluoromethyl)phenyl]benzene
CID 134620317
1-fluoro-2-phenyl-4-(trifluoromethyl)benzene
CID 46314964
1-fluoro-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]benzene
CID 134617566

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium?
The IUPAC name of 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium (CID 88786458) is 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium is CSc1c(-c2ccccc2)c[n+](CI)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium?
The InChIKey is UUYNHLLKOBGTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3INS/c1-26-19-17(14-6-3-2-4-7-14)11-25(13-24)12-18(19)15-8-5-9-16(10-15)20(21,22)23/h2-12H,13H2,1H3/q+1.
What are the key properties of 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium?
1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium has a molecular weight of 486.32 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-4-methylsulfanyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 88786458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).