2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate

C14H14F3IO3S — CID 158030589

IUPAC2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
SMILESFC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21.[O-][I+2]([O-])[O-]
InChIInChI=1S/C14H14F3S.IO3/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10;2-1(3)4/h3-4,7-10H,1-2,5-6H2;/q+1;-1
InChIKeyFHDCLVGWSCAQAZ-UHFFFAOYSA-N
MW446.23 g/mol
LogP-0.84
Rot. Bonds1

About 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate

2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate (PubChem CID 158030589) has the molecular formula C14H14F3IO3S and a molecular weight of 446.23 g/mol. Its IUPAC name is 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate.

Molecular Properties

Compound Name2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
PubChem CID158030589
Molecular FormulaC14H14F3IO3S
Molecular Weight446.23 g/mol
Exact Mass445.97
IUPAC Name2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
SMILESFC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21.[O-][I+2]([O-])[O-]
InChIInChI=1S/C14H14F3S.IO3/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10;2-1(3)4/h3-4,7-10H,1-2,5-6H2;/q+1;-1
InChIKeyFHDCLVGWSCAQAZ-UHFFFAOYSA-N
XLogP-0.84
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethylthio)toluene
CID 13446340
1-Tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene
CID 134860103
2,2,3,3-Tetrafluoro-2,3-dihydrobenzo[b]thiophene
CID 11637067
Di(o-trifluoromethylphenyl) sulfide
CID 22906579
1-(Phenylsulfanyl)-2-(trifluoromethyl)benzene
CID 42642737
1-(Trifluoromethyl)2-cyclopropylbenzo[b]thiophene-1-ium
CID 46183784
1-(Trifluoromethyl)2-phenylbenzo[b]thiophene-1-ium
CID 46224325
(Trifluoromethyl)(2-vinylphenyl)sulfane
CID 101954123
Trifluoromethyl 4h thiochromen
CID 129813363
1-(Difluoromethyl)-2-phenylsulfanylbenzene
CID 150070990
3-(2,2-difluoroethenyl)spiro[3H-1-benzothiophene-2,1'-cyclopentane]
CID 166440626
1-Cyclopropylsulfanyl-2-(difluoromethyl)benzene
CID 176437962

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate?
The IUPAC name of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate (CID 158030589) is 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate.
What is the SMILES notation for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate?
The canonical SMILES for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate is FC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21.[O-][I+2]([O-])[O-].
What is the InChIKey of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate?
The InChIKey is FHDCLVGWSCAQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3S.IO3/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10;2-1(3)4/h3-4,7-10H,1-2,5-6H2;/q+1;-1.
What are the key properties of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate?
2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate has a molecular weight of 446.23 g/mol, XLogP of -0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate is sourced from PubChem (CID 158030589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).