pent-4-enyl thiocyanate

C6H9NS — CID 14964968

IUPACpent-4-enyl thiocyanate
SMILESC=CCCCSC#N
InChIInChI=1S/C6H9NS/c1-2-3-4-5-8-6-7/h2H,1,3-5H2
InChIKeyDDXWRFXSAYFRRE-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.17
Rot. Bonds4

About pent-4-enyl thiocyanate

pent-4-enyl thiocyanate (PubChem CID 14964968) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is pent-4-enyl thiocyanate.

Molecular Properties

Compound Namepent-4-enyl thiocyanate
PubChem CID14964968
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Namepent-4-enyl thiocyanate
SMILESC=CCCCSC#N
InChIInChI=1S/C6H9NS/c1-2-3-4-5-8-6-7/h2H,1,3-5H2
InChIKeyDDXWRFXSAYFRRE-UHFFFAOYSA-N
XLogP2.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.17
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 pent-4-enyl thiocyanate?
The IUPAC name of pent-4-enyl thiocyanate (CID 14964968) is pent-4-enyl thiocyanate.
What is the SMILES notation for pent-4-enyl thiocyanate?
The canonical SMILES for pent-4-enyl thiocyanate is C=CCCCSC#N.
What is the InChIKey of pent-4-enyl thiocyanate?
The InChIKey is DDXWRFXSAYFRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-2-3-4-5-8-6-7/h2H,1,3-5H2.
What are the key properties of pent-4-enyl thiocyanate?
pent-4-enyl thiocyanate has a molecular weight of 127.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl thiocyanate is sourced from PubChem (CID 14964968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).