(1-butyl-2H-pyridin-2-yl) thiocyanate

C10H14N2S — CID 141268890

IUPAC(1-butyl-2H-pyridin-2-yl) thiocyanate
SMILESCCCCN1C=CC=CC1SC#N
InChIInChI=1S/C10H14N2S/c1-2-3-7-12-8-5-4-6-10(12)13-9-11/h4-6,8,10H,2-3,7H2,1H3
InChIKeyBLDNFSJUKGDMMF-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.71
Rot. Bonds4

About (1-butyl-2H-pyridin-2-yl) thiocyanate

(1-butyl-2H-pyridin-2-yl) thiocyanate (PubChem CID 141268890) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is (1-butyl-2H-pyridin-2-yl) thiocyanate.

Molecular Properties

Compound Name(1-butyl-2H-pyridin-2-yl) thiocyanate
PubChem CID141268890
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name(1-butyl-2H-pyridin-2-yl) thiocyanate
SMILESCCCCN1C=CC=CC1SC#N
InChIInChI=1S/C10H14N2S/c1-2-3-7-12-8-5-4-6-10(12)13-9-11/h4-6,8,10H,2-3,7H2,1H3
InChIKeyBLDNFSJUKGDMMF-UHFFFAOYSA-N
XLogP2.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-2H-pyridin-2-yl) thiocyanate?
The IUPAC name of (1-butyl-2H-pyridin-2-yl) thiocyanate (CID 141268890) is (1-butyl-2H-pyridin-2-yl) thiocyanate.
What is the SMILES notation for (1-butyl-2H-pyridin-2-yl) thiocyanate?
The canonical SMILES for (1-butyl-2H-pyridin-2-yl) thiocyanate is CCCCN1C=CC=CC1SC#N.
What is the InChIKey of (1-butyl-2H-pyridin-2-yl) thiocyanate?
The InChIKey is BLDNFSJUKGDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-2-3-7-12-8-5-4-6-10(12)13-9-11/h4-6,8,10H,2-3,7H2,1H3.
What are the key properties of (1-butyl-2H-pyridin-2-yl) thiocyanate?
(1-butyl-2H-pyridin-2-yl) thiocyanate has a molecular weight of 194.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-2H-pyridin-2-yl) thiocyanate is sourced from PubChem (CID 141268890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).