2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride

C18H17ClF3S+ — CID 46224381

IUPAC2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
SMILESCC(C)c1cccc2c1cc(-c1ccccc1)[s+]2C(F)(F)F.Cl
InChIInChI=1S/C18H16F3S.ClH/c1-12(2)14-9-6-10-16-15(14)11-17(22(16)18(19,20)21)13-7-4-3-5-8-13;/h3-12H,1-2H3;1H/q+1;
InChIKeyNOCYUDMDGIEFNJ-UHFFFAOYSA-N
MW357.85 g/mol
LogP7.28
Rot. Bonds2

About 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride

2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride (PubChem CID 46224381) has the molecular formula C18H17ClF3S+ and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride.

Molecular Properties

Compound Name2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
PubChem CID46224381
Molecular FormulaC18H17ClF3S+
Molecular Weight357.85 g/mol
Exact Mass357.07
IUPAC Name2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
SMILESCC(C)c1cccc2c1cc(-c1ccccc1)[s+]2C(F)(F)F.Cl
InChIInChI=1S/C18H16F3S.ClH/c1-12(2)14-9-6-10-16-15(14)11-17(22(16)18(19,20)21)13-7-4-3-5-8-13;/h3-12H,1-2H3;1H/q+1;
InChIKeyNOCYUDMDGIEFNJ-UHFFFAOYSA-N
XLogP7.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.85
LogP ≤ 57.28
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

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CID 176757319
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1,2-diphenyl-3-propan-2-ylbenzene
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2-phenyl-3-propan-2-ylphenol
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2-propan-2-yl-4-(3-propan-2-ylphenyl)-1-(trifluoromethyl)benzene
CID 155328294
1-phenyl-3-propan-2-yl-5-(trifluoromethyl)benzene
CID 167251693
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
1-fluoro-4-phenyl-2-propan-2-ylbenzene
CID 134581183
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
ethane;methane;1-propan-2-ylnaphthalene
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CID 176986033

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The IUPAC name of 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride (CID 46224381) is 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride.
What is the SMILES notation for 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The canonical SMILES for 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride is CC(C)c1cccc2c1cc(-c1ccccc1)[s+]2C(F)(F)F.Cl.
What is the InChIKey of 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The InChIKey is NOCYUDMDGIEFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3S.ClH/c1-12(2)14-9-6-10-16-15(14)11-17(22(16)18(19,20)21)13-7-4-3-5-8-13;/h3-12H,1-2H3;1H/q+1;.
What are the key properties of 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride has a molecular weight of 357.85 g/mol, XLogP of 7.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride is sourced from PubChem (CID 46224381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).