4-isothiocyanatooct-4-ene

C9H15NS — CID 71403294

IUPAC4-isothiocyanatooct-4-ene
SMILESCCCC=C(CCC)N=C=S
InChIInChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h7H,3-6H2,1-2H3
InChIKeyQMOONIIPLIEHBT-UHFFFAOYSA-N
MW169.29 g/mol
LogP3.57
Rot. Bonds5

About 4-isothiocyanatooct-4-ene

4-isothiocyanatooct-4-ene (PubChem CID 71403294) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 4-isothiocyanatooct-4-ene.

Molecular Properties

Compound Name4-isothiocyanatooct-4-ene
PubChem CID71403294
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name4-isothiocyanatooct-4-ene
SMILESCCCC=C(CCC)N=C=S
InChIInChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h7H,3-6H2,1-2H3
InChIKeyQMOONIIPLIEHBT-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatooct-4-ene?
The IUPAC name of 4-isothiocyanatooct-4-ene (CID 71403294) is 4-isothiocyanatooct-4-ene.
What is the SMILES notation for 4-isothiocyanatooct-4-ene?
The canonical SMILES for 4-isothiocyanatooct-4-ene is CCCC=C(CCC)N=C=S.
What is the InChIKey of 4-isothiocyanatooct-4-ene?
The InChIKey is QMOONIIPLIEHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h7H,3-6H2,1-2H3.
What are the key properties of 4-isothiocyanatooct-4-ene?
4-isothiocyanatooct-4-ene has a molecular weight of 169.29 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatooct-4-ene is sourced from PubChem (CID 71403294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).