5-isothiocyanatooct-3-ene

C9H15NS — CID 71412440

IUPAC5-isothiocyanatooct-3-ene
SMILESCCC=CC(CCC)N=C=S
InChIInChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h5,7,9H,3-4,6H2,1-2H3
InChIKeyIAJGCOHCUYNAPO-UHFFFAOYSA-N
MW169.29 g/mol
LogP3.22
Rot. Bonds5

About 5-isothiocyanatooct-3-ene

5-isothiocyanatooct-3-ene (PubChem CID 71412440) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 5-isothiocyanatooct-3-ene.

Molecular Properties

Compound Name5-isothiocyanatooct-3-ene
PubChem CID71412440
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name5-isothiocyanatooct-3-ene
SMILESCCC=CC(CCC)N=C=S
InChIInChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h5,7,9H,3-4,6H2,1-2H3
InChIKeyIAJGCOHCUYNAPO-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanatooct-3-ene?
The IUPAC name of 5-isothiocyanatooct-3-ene (CID 71412440) is 5-isothiocyanatooct-3-ene.
What is the SMILES notation for 5-isothiocyanatooct-3-ene?
The canonical SMILES for 5-isothiocyanatooct-3-ene is CCC=CC(CCC)N=C=S.
What is the InChIKey of 5-isothiocyanatooct-3-ene?
The InChIKey is IAJGCOHCUYNAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h5,7,9H,3-4,6H2,1-2H3.
What are the key properties of 5-isothiocyanatooct-3-ene?
5-isothiocyanatooct-3-ene has a molecular weight of 169.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanatooct-3-ene is sourced from PubChem (CID 71412440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).