butyl thiocyanate

C5H9NS — CID 12357

IUPACbutyl thiocyanate
SMILESCCCCSC#N
InChIInChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3
InChIKeyHXNXAEYAXNPLHJ-UHFFFAOYSA-N
MW115.20 g/mol
LogP2.00
Rot. Bonds3

About butyl thiocyanate

butyl thiocyanate (PubChem CID 12357) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is butyl thiocyanate.

Molecular Properties

Compound Namebutyl thiocyanate
PubChem CID12357
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Namebutyl thiocyanate
SMILESCCCCSC#N
InChIInChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3
InChIKeyHXNXAEYAXNPLHJ-UHFFFAOYSA-N
XLogP2.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl thiocyanate?
The IUPAC name of butyl thiocyanate (CID 12357) is butyl thiocyanate.
What is the SMILES notation for butyl thiocyanate?
The canonical SMILES for butyl thiocyanate is CCCCSC#N.
What is the InChIKey of butyl thiocyanate?
The InChIKey is HXNXAEYAXNPLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3.
What are the key properties of butyl thiocyanate?
butyl thiocyanate has a molecular weight of 115.20 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl thiocyanate is sourced from PubChem (CID 12357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).