hept-6-enyl thiocyanate

C8H13NS — CID 102166799

IUPAChept-6-enyl thiocyanate
SMILESC=CCCCCCSC#N
InChIInChI=1S/C8H13NS/c1-2-3-4-5-6-7-10-8-9/h2H,1,3-7H2
InChIKeyPLLBQHSTGRBJKM-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.95
Rot. Bonds6

About hept-6-enyl thiocyanate

hept-6-enyl thiocyanate (PubChem CID 102166799) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is hept-6-enyl thiocyanate.

Molecular Properties

Compound Namehept-6-enyl thiocyanate
PubChem CID102166799
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Namehept-6-enyl thiocyanate
SMILESC=CCCCCCSC#N
InChIInChI=1S/C8H13NS/c1-2-3-4-5-6-7-10-8-9/h2H,1,3-7H2
InChIKeyPLLBQHSTGRBJKM-UHFFFAOYSA-N
XLogP2.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.95
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 hept-6-enyl thiocyanate?
The IUPAC name of hept-6-enyl thiocyanate (CID 102166799) is hept-6-enyl thiocyanate.
What is the SMILES notation for hept-6-enyl thiocyanate?
The canonical SMILES for hept-6-enyl thiocyanate is C=CCCCCCSC#N.
What is the InChIKey of hept-6-enyl thiocyanate?
The InChIKey is PLLBQHSTGRBJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-3-4-5-6-7-10-8-9/h2H,1,3-7H2.
What are the key properties of hept-6-enyl thiocyanate?
hept-6-enyl thiocyanate has a molecular weight of 155.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl thiocyanate is sourced from PubChem (CID 102166799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).