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

C14H15ClF3S+ — CID 161280796

IUPAC2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
SMILESCc1cccc2c1cc(C1CCC1)[s+]2C(F)(F)F.Cl
InChIInChI=1S/C14H14F3S.ClH/c1-9-4-2-7-12-11(9)8-13(10-5-3-6-10)18(12)14(15,16)17;/h2,4,7-8,10H,3,5-6H2,1H3;1H/q+1;
InChIKeyOOGUAJRPQVMKIH-UHFFFAOYSA-N
MW307.79 g/mol
LogP6.06
Rot. Bonds1

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

2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride (PubChem CID 161280796) has the molecular formula C14H15ClF3S+ and a molecular weight of 307.79 g/mol. Its IUPAC name is 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride.

Molecular Properties

Compound Name2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
PubChem CID161280796
Molecular FormulaC14H15ClF3S+
Molecular Weight307.79 g/mol
Exact Mass307.05
IUPAC Name2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
SMILESCc1cccc2c1cc(C1CCC1)[s+]2C(F)(F)F.Cl
InChIInChI=1S/C14H14F3S.ClH/c1-9-4-2-7-12-11(9)8-13(10-5-3-6-10)18(12)14(15,16)17;/h2,4,7-8,10H,3,5-6H2,1H3;1H/q+1;
InChIKeyOOGUAJRPQVMKIH-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.79
LogP ≤ 56.06
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-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The IUPAC name of 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride (CID 161280796) is 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride.
What is the SMILES notation for 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The canonical SMILES for 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride is Cc1cccc2c1cc(C1CCC1)[s+]2C(F)(F)F.Cl.
What is the InChIKey of 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The InChIKey is OOGUAJRPQVMKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3S.ClH/c1-9-4-2-7-12-11(9)8-13(10-5-3-6-10)18(12)14(15,16)17;/h2,4,7-8,10H,3,5-6H2,1H3;1H/q+1;.
What are the key properties of 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride has a molecular weight of 307.79 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride is sourced from PubChem (CID 161280796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).