2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride

C16H18ClF3S — CID 87943579

IUPAC2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
SMILESCCc1cccc2c1cc(C1CCCC1)[s+]2C(F)(F)F.[Cl-]
InChIInChI=1S/C16H18F3S.ClH/c1-2-11-8-5-9-14-13(11)10-15(12-6-3-4-7-12)20(14)16(17,18)19;/h5,8-10,12H,2-4,6-7H2,1H3;1H/q+1;/p-1
InChIKeyVVUVEKNHHFQIAK-UHFFFAOYSA-M
MW334.83 g/mol
LogP3.29
Rot. Bonds2

About 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride

2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride (PubChem CID 87943579) has the molecular formula C16H18ClF3S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride.

Molecular Properties

Compound Name2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
PubChem CID87943579
Molecular FormulaC16H18ClF3S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
SMILESCCc1cccc2c1cc(C1CCCC1)[s+]2C(F)(F)F.[Cl-]
InChIInChI=1S/C16H18F3S.ClH/c1-2-11-8-5-9-14-13(11)10-15(12-6-3-4-7-12)20(14)16(17,18)19;/h5,8-10,12H,2-4,6-7H2,1H3;1H/q+1;/p-1
InChIKeyVVUVEKNHHFQIAK-UHFFFAOYSA-M
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The IUPAC name of 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride (CID 87943579) is 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride.
What is the SMILES notation for 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The canonical SMILES for 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride is CCc1cccc2c1cc(C1CCCC1)[s+]2C(F)(F)F.[Cl-].
What is the InChIKey of 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The InChIKey is VVUVEKNHHFQIAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18F3S.ClH/c1-2-11-8-5-9-14-13(11)10-15(12-6-3-4-7-12)20(14)16(17,18)19;/h5,8-10,12H,2-4,6-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride has a molecular weight of 334.83 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride is sourced from PubChem (CID 87943579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).