1-butylpyridin-1-ium thiocyanate

C10H14N2S — CID 23105199

IUPAC1-butylpyridin-1-ium thiocyanate
SMILESCCCC[n+]1ccccc1.N#C[S-]
InChIInChI=1S/C9H14N.CHNS/c1-2-3-7-10-8-5-4-6-9-10;2-1-3/h4-6,8-9H,2-3,7H2,1H3;3H/q+1;/p-1
InChIKeyXHDQKIBYDFFAGT-UHFFFAOYSA-M
MW194.30 g/mol
LogP1.79
Rot. Bonds3

About 1-butylpyridin-1-ium thiocyanate

1-butylpyridin-1-ium thiocyanate (PubChem CID 23105199) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-butylpyridin-1-ium thiocyanate.

Molecular Properties

Compound Name1-butylpyridin-1-ium thiocyanate
PubChem CID23105199
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name1-butylpyridin-1-ium thiocyanate
SMILESCCCC[n+]1ccccc1.N#C[S-]
InChIInChI=1S/C9H14N.CHNS/c1-2-3-7-10-8-5-4-6-9-10;2-1-3/h4-6,8-9H,2-3,7H2,1H3;3H/q+1;/p-1
InChIKeyXHDQKIBYDFFAGT-UHFFFAOYSA-M
XLogP1.79
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-butylpyridin-1-ium;sulfane
CID 174615974
1-butylpyridin-1-ium;chloroaluminum(2+)
CID 68542830
1-butylpyridin-1-ium;tetrachloroiron(1-)
CID 11573533
1-butylpyridin-1-ium;cobalt;methanone
CID 174808200
1-butylpyridin-1-ium;tetrachloroindiganuide
CID 16689404
1-dodecylpyridin-1-ium
CID 7718
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
bis(1-octylpyridin-1-ium);bis(tetracyanoboranuide);bromide
CID 158475094
1-hexadecylpyridin-1-ium cyanide
CID 19373766
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447

Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium thiocyanate?
The IUPAC name of 1-butylpyridin-1-ium thiocyanate (CID 23105199) is 1-butylpyridin-1-ium thiocyanate.
What is the SMILES notation for 1-butylpyridin-1-ium thiocyanate?
The canonical SMILES for 1-butylpyridin-1-ium thiocyanate is CCCC[n+]1ccccc1.N#C[S-].
What is the InChIKey of 1-butylpyridin-1-ium thiocyanate?
The InChIKey is XHDQKIBYDFFAGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.CHNS/c1-2-3-7-10-8-5-4-6-9-10;2-1-3/h4-6,8-9H,2-3,7H2,1H3;3H/q+1;/p-1.
What are the key properties of 1-butylpyridin-1-ium thiocyanate?
1-butylpyridin-1-ium thiocyanate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium thiocyanate is sourced from PubChem (CID 23105199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).