[(Z)-octadec-9-enyl] thiocyanate

C19H35NS — CID 5383976

IUPAC[(Z)-octadec-9-enyl] thiocyanate
SMILESCCCCCCCC/C=C\CCCCCCCCSC#N
InChIInChI=1S/C19H35NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20/h9-10H,2-8,11-18H2,1H3/b10-9-
InChIKeyAKPVGAPYBFHXBW-KTKRTIGZSA-N
MW309.56 g/mol
LogP7.24
Rot. Bonds16

About [(Z)-octadec-9-enyl] thiocyanate

[(Z)-octadec-9-enyl] thiocyanate (PubChem CID 5383976) has the molecular formula C19H35NS and a molecular weight of 309.56 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] thiocyanate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] thiocyanate
PubChem CID5383976
Molecular FormulaC19H35NS
Molecular Weight309.56 g/mol
Exact Mass309.25
IUPAC Name[(Z)-octadec-9-enyl] thiocyanate
SMILESCCCCCCCC/C=C\CCCCCCCCSC#N
InChIInChI=1S/C19H35NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20/h9-10H,2-8,11-18H2,1H3/b10-9-
InChIKeyAKPVGAPYBFHXBW-KTKRTIGZSA-N
XLogP7.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.56
LogP ≤ 57.24
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 [(Z)-octadec-9-enyl] thiocyanate?
The IUPAC name of [(Z)-octadec-9-enyl] thiocyanate (CID 5383976) is [(Z)-octadec-9-enyl] thiocyanate.
What is the SMILES notation for [(Z)-octadec-9-enyl] thiocyanate?
The canonical SMILES for [(Z)-octadec-9-enyl] thiocyanate is CCCCCCCC/C=C\CCCCCCCCSC#N.
What is the InChIKey of [(Z)-octadec-9-enyl] thiocyanate?
The InChIKey is AKPVGAPYBFHXBW-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H35NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20/h9-10H,2-8,11-18H2,1H3/b10-9-.
What are the key properties of [(Z)-octadec-9-enyl] thiocyanate?
[(Z)-octadec-9-enyl] thiocyanate has a molecular weight of 309.56 g/mol, XLogP of 7.24, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] thiocyanate is sourced from PubChem (CID 5383976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).