6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride

C11H9Cl2F3S — CID 87944163

IUPAC6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
SMILESCCc1cc2ccc(Cl)cc2[s+]1C(F)(F)F.[Cl-]
InChIInChI=1S/C11H9ClF3S.ClH/c1-2-9-5-7-3-4-8(12)6-10(7)16(9)11(13,14)15;/h3-6H,2H2,1H3;1H/q+1;/p-1
InChIKeyJOMPBAHMOGEABC-UHFFFAOYSA-M
MW301.16 g/mol
LogP2.29
Rot. Bonds1

About 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride

6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride (PubChem CID 87944163) has the molecular formula C11H9Cl2F3S and a molecular weight of 301.16 g/mol. Its IUPAC name is 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride.

Molecular Properties

Compound Name6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
PubChem CID87944163
Molecular FormulaC11H9Cl2F3S
Molecular Weight301.16 g/mol
Exact Mass299.98
IUPAC Name6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
SMILESCCc1cc2ccc(Cl)cc2[s+]1C(F)(F)F.[Cl-]
InChIInChI=1S/C11H9ClF3S.ClH/c1-2-9-5-7-3-4-8(12)6-10(7)16(9)11(13,14)15;/h3-6H,2H2,1H3;1H/q+1;/p-1
InChIKeyJOMPBAHMOGEABC-UHFFFAOYSA-M
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.29
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 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The IUPAC name of 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride (CID 87944163) is 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride.
What is the SMILES notation for 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The canonical SMILES for 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride is CCc1cc2ccc(Cl)cc2[s+]1C(F)(F)F.[Cl-].
What is the InChIKey of 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
The InChIKey is JOMPBAHMOGEABC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClF3S.ClH/c1-2-9-5-7-3-4-8(12)6-10(7)16(9)11(13,14)15;/h3-6H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride?
6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride has a molecular weight of 301.16 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride is sourced from PubChem (CID 87944163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).