hex-5-enyl thiocyanate

C7H11NS — CID 14964969

IUPAChex-5-enyl thiocyanate
SMILESC=CCCCCSC#N
InChIInChI=1S/C7H11NS/c1-2-3-4-5-6-9-7-8/h2H,1,3-6H2
InChIKeyIAVRLKGIJBOQFZ-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.56
Rot. Bonds5

About hex-5-enyl thiocyanate

hex-5-enyl thiocyanate (PubChem CID 14964969) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is hex-5-enyl thiocyanate.

Molecular Properties

Compound Namehex-5-enyl thiocyanate
PubChem CID14964969
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Namehex-5-enyl thiocyanate
SMILESC=CCCCCSC#N
InChIInChI=1S/C7H11NS/c1-2-3-4-5-6-9-7-8/h2H,1,3-6H2
InChIKeyIAVRLKGIJBOQFZ-UHFFFAOYSA-N
XLogP2.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.56
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 hex-5-enyl thiocyanate?
The IUPAC name of hex-5-enyl thiocyanate (CID 14964969) is hex-5-enyl thiocyanate.
What is the SMILES notation for hex-5-enyl thiocyanate?
The canonical SMILES for hex-5-enyl thiocyanate is C=CCCCCSC#N.
What is the InChIKey of hex-5-enyl thiocyanate?
The InChIKey is IAVRLKGIJBOQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-3-4-5-6-9-7-8/h2H,1,3-6H2.
What are the key properties of hex-5-enyl thiocyanate?
hex-5-enyl thiocyanate has a molecular weight of 141.24 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl thiocyanate is sourced from PubChem (CID 14964969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).