but-3-enyl thiocyanate

C5H7NS — CID 11228778

IUPACbut-3-enyl thiocyanate
SMILESC=CCCSC#N
InChIInChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2
InChIKeyLTYOTHHOFKKKQH-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.78
Rot. Bonds3

About but-3-enyl thiocyanate

but-3-enyl thiocyanate (PubChem CID 11228778) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is but-3-enyl thiocyanate.

Molecular Properties

Compound Namebut-3-enyl thiocyanate
PubChem CID11228778
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Namebut-3-enyl thiocyanate
SMILESC=CCCSC#N
InChIInChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2
InChIKeyLTYOTHHOFKKKQH-UHFFFAOYSA-N
XLogP1.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.78
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl thiocyanate?
The IUPAC name of but-3-enyl thiocyanate (CID 11228778) is but-3-enyl thiocyanate.
What is the SMILES notation for but-3-enyl thiocyanate?
The canonical SMILES for but-3-enyl thiocyanate is C=CCCSC#N.
What is the InChIKey of but-3-enyl thiocyanate?
The InChIKey is LTYOTHHOFKKKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c1-2-3-4-7-5-6/h2H,1,3-4H2.
What are the key properties of but-3-enyl thiocyanate?
but-3-enyl thiocyanate has a molecular weight of 113.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl thiocyanate is sourced from PubChem (CID 11228778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).