2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride

C16H20ClF3S — CID 87943830

IUPAC2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
SMILESCCCCCCCc1cc2ccccc2[s+]1C(F)(F)F.[Cl-]
InChIInChI=1S/C16H20F3S.ClH/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)20(14)16(17,18)19;/h7-9,11-12H,2-6,10H2,1H3;1H/q+1;/p-1
InChIKeyXJVIMJBTHLISCC-UHFFFAOYSA-M
MW336.85 g/mol
LogP3.58
Rot. Bonds6

About 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride

2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride (PubChem CID 87943830) has the molecular formula C16H20ClF3S and a molecular weight of 336.85 g/mol. Its IUPAC name is 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride.

Molecular Properties

Compound Name2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
PubChem CID87943830
Molecular FormulaC16H20ClF3S
Molecular Weight336.85 g/mol
Exact Mass336.09
IUPAC Name2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
SMILESCCCCCCCc1cc2ccccc2[s+]1C(F)(F)F.[Cl-]
InChIInChI=1S/C16H20F3S.ClH/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)20(14)16(17,18)19;/h7-9,11-12H,2-6,10H2,1H3;1H/q+1;/p-1
InChIKeyXJVIMJBTHLISCC-UHFFFAOYSA-M
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
CID 87942939
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943176
2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943215
5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87943923
2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943159
2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
CID 160882152
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
2-hexyl-1-benzoselenophene
CID 101479101
1-dodecylisoquinoline;hydroiodide
CID 173144441
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The IUPAC name of 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride (CID 87943830) is 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride.
What is the SMILES notation for 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The canonical SMILES for 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride is CCCCCCCc1cc2ccccc2[s+]1C(F)(F)F.[Cl-].
What is the InChIKey of 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The InChIKey is XJVIMJBTHLISCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20F3S.ClH/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)20(14)16(17,18)19;/h7-9,11-12H,2-6,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride has a molecular weight of 336.85 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride is sourced from PubChem (CID 87943830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).