2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide

C13H12F3NS — CID 87942939

IUPAC2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
SMILESCCCc1cc2ccccc2[s+]1C(F)(F)F.[C-]#N
InChIInChI=1S/C12H12F3S.CN/c1-2-5-10-8-9-6-3-4-7-11(9)16(10)12(13,14)15;1-2/h3-4,6-8H,2,5H2,1H3;/q+1;-1
InChIKeyIVHIKBAPLMBLBL-UHFFFAOYSA-N
MW271.31 g/mol
LogP5.11
Rot. Bonds2

About 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide

2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide (PubChem CID 87942939) has the molecular formula C13H12F3NS and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide.

Molecular Properties

Compound Name2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
PubChem CID87942939
Molecular FormulaC13H12F3NS
Molecular Weight271.31 g/mol
Exact Mass271.06
IUPAC Name2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
SMILESCCCc1cc2ccccc2[s+]1C(F)(F)F.[C-]#N
InChIInChI=1S/C12H12F3S.CN/c1-2-5-10-8-9-6-3-4-7-11(9)16(10)12(13,14)15;1-2/h3-4,6-8H,2,5H2,1H3;/q+1;-1
InChIKeyIVHIKBAPLMBLBL-UHFFFAOYSA-N
XLogP5.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.31
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide?
The IUPAC name of 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide (CID 87942939) is 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide.
What is the SMILES notation for 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide?
The canonical SMILES for 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide is CCCc1cc2ccccc2[s+]1C(F)(F)F.[C-]#N.
What is the InChIKey of 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide?
The InChIKey is IVHIKBAPLMBLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3S.CN/c1-2-5-10-8-9-6-3-4-7-11(9)16(10)12(13,14)15;1-2/h3-4,6-8H,2,5H2,1H3;/q+1;-1.
What are the key properties of 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide?
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide has a molecular weight of 271.31 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide is sourced from PubChem (CID 87942939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).