cyclobutyl thiocyanate

C5H7NS — CID 119096028

IUPACcyclobutyl thiocyanate
SMILESN#CSC1CCC1
InChIInChI=1S/C5H7NS/c6-4-7-5-2-1-3-5/h5H,1-3H2
InChIKeyJJSBFTVOXHZWRR-UHFFFAOYSA-N
MW113.19 g/mol
LogP1.75
Rot. Bonds1

About cyclobutyl thiocyanate

cyclobutyl thiocyanate (PubChem CID 119096028) has the molecular formula C5H7NS and a molecular weight of 113.19 g/mol. Its IUPAC name is cyclobutyl thiocyanate.

Molecular Properties

Compound Namecyclobutyl thiocyanate
PubChem CID119096028
Molecular FormulaC5H7NS
Molecular Weight113.19 g/mol
Exact Mass113.03
IUPAC Namecyclobutyl thiocyanate
SMILESN#CSC1CCC1
InChIInChI=1S/C5H7NS/c6-4-7-5-2-1-3-5/h5H,1-3H2
InChIKeyJJSBFTVOXHZWRR-UHFFFAOYSA-N
XLogP1.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.19
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclobutyl thiocyanate?
The IUPAC name of cyclobutyl thiocyanate (CID 119096028) is cyclobutyl thiocyanate.
What is the SMILES notation for cyclobutyl thiocyanate?
The canonical SMILES for cyclobutyl thiocyanate is N#CSC1CCC1.
What is the InChIKey of cyclobutyl thiocyanate?
The InChIKey is JJSBFTVOXHZWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c6-4-7-5-2-1-3-5/h5H,1-3H2.
What are the key properties of cyclobutyl thiocyanate?
cyclobutyl thiocyanate has a molecular weight of 113.19 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl thiocyanate is sourced from PubChem (CID 119096028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).