2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride

C15H17ClF3S+ — CID 160632923

IUPAC2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
SMILESCc1cccc2c1cc(C1CCCC1)[s+]2C(F)(F)F.Cl
InChIInChI=1S/C15H16F3S.ClH/c1-10-5-4-8-13-12(10)9-14(11-6-2-3-7-11)19(13)15(16,17)18;/h4-5,8-9,11H,2-3,6-7H2,1H3;1H/q+1;
InChIKeyCDAWBYTWCXHVOC-UHFFFAOYSA-N
MW321.81 g/mol
LogP6.45
Rot. Bonds1

About 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride

2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride (PubChem CID 160632923) has the molecular formula C15H17ClF3S+ and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride.

Molecular Properties

Compound Name2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
PubChem CID160632923
Molecular FormulaC15H17ClF3S+
Molecular Weight321.81 g/mol
Exact Mass321.07
IUPAC Name2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
SMILESCc1cccc2c1cc(C1CCCC1)[s+]2C(F)(F)F.Cl
InChIInChI=1S/C15H16F3S.ClH/c1-10-5-4-8-13-12(10)9-14(11-6-2-3-7-11)19(13)15(16,17)18;/h4-5,8-9,11H,2-3,6-7H2,1H3;1H/q+1;
InChIKeyCDAWBYTWCXHVOC-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 56.45
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

2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
CID 161280796
2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943156
2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
CID 87943579
2-cyclohexyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87942850
2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87943431
2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87942775
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride
CID 162063529
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
CID 162063528
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate
CID 159323323
2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate
CID 87943743
2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium iodate
CID 158030589
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
CID 161167956

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The IUPAC name of 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride (CID 160632923) is 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride.
What is the SMILES notation for 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The canonical SMILES for 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride is Cc1cccc2c1cc(C1CCCC1)[s+]2C(F)(F)F.Cl.
What is the InChIKey of 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The InChIKey is CDAWBYTWCXHVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3S.ClH/c1-10-5-4-8-13-12(10)9-14(11-6-2-3-7-11)19(13)15(16,17)18;/h4-5,8-9,11H,2-3,6-7H2,1H3;1H/q+1;.
What are the key properties of 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride is sourced from PubChem (CID 160632923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).