4-isothiocyanatooct-1-ene

C9H15NS — CID 90033079

IUPAC4-isothiocyanatooct-1-ene
SMILESC=CCC(CCCC)N=C=S
InChIInChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h4,9H,2-3,5-7H2,1H3
InChIKeyXTDJPIQZTOSFSG-UHFFFAOYSA-N
MW169.29 g/mol
LogP3.22
Rot. Bonds6

About 4-isothiocyanatooct-1-ene

4-isothiocyanatooct-1-ene (PubChem CID 90033079) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 4-isothiocyanatooct-1-ene.

Molecular Properties

Compound Name4-isothiocyanatooct-1-ene
PubChem CID90033079
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name4-isothiocyanatooct-1-ene
SMILESC=CCC(CCCC)N=C=S
InChIInChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h4,9H,2-3,5-7H2,1H3
InChIKeyXTDJPIQZTOSFSG-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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'}

Analyze 4-isothiocyanatooct-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanatooct-1-ene?
The IUPAC name of 4-isothiocyanatooct-1-ene (CID 90033079) is 4-isothiocyanatooct-1-ene.
What is the SMILES notation for 4-isothiocyanatooct-1-ene?
The canonical SMILES for 4-isothiocyanatooct-1-ene is C=CCC(CCCC)N=C=S.
What is the InChIKey of 4-isothiocyanatooct-1-ene?
The InChIKey is XTDJPIQZTOSFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-5-7-9(6-4-2)10-8-11/h4,9H,2-3,5-7H2,1H3.
What are the key properties of 4-isothiocyanatooct-1-ene?
4-isothiocyanatooct-1-ene has a molecular weight of 169.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanatooct-1-ene is sourced from PubChem (CID 90033079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).