hex-1-enyl thiocyanate

C7H11NS — CID 73320429

IUPAChex-1-enyl thiocyanate
SMILESCCCCC=CSC#N
InChIInChI=1S/C7H11NS/c1-2-3-4-5-6-9-7-8/h5-6H,2-4H2,1H3
InChIKeyGTDKILWPTOVSGF-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.90
Rot. Bonds4

About hex-1-enyl thiocyanate

hex-1-enyl thiocyanate (PubChem CID 73320429) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is hex-1-enyl thiocyanate.

Molecular Properties

Compound Namehex-1-enyl thiocyanate
PubChem CID73320429
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Namehex-1-enyl thiocyanate
SMILESCCCCC=CSC#N
InChIInChI=1S/C7H11NS/c1-2-3-4-5-6-9-7-8/h5-6H,2-4H2,1H3
InChIKeyGTDKILWPTOVSGF-UHFFFAOYSA-N
XLogP2.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.90
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 hex-1-enyl thiocyanate?
The IUPAC name of hex-1-enyl thiocyanate (CID 73320429) is hex-1-enyl thiocyanate.
What is the SMILES notation for hex-1-enyl thiocyanate?
The canonical SMILES for hex-1-enyl thiocyanate is CCCCC=CSC#N.
What is the InChIKey of hex-1-enyl thiocyanate?
The InChIKey is GTDKILWPTOVSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-3-4-5-6-9-7-8/h5-6H,2-4H2,1H3.
What are the key properties of hex-1-enyl thiocyanate?
hex-1-enyl thiocyanate has a molecular weight of 141.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl thiocyanate is sourced from PubChem (CID 73320429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).