3-Isocyano-7,9-bisaboladiene; Isothiocyanate
AlkaPlorer ID: AK302820
Synonym: Theonelline isothiocyanate
IUPAC Name: 1-isothiocyanato-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
Structure
SMILES: C/C(=C\C=C\C(C)C)C1CCC(C)(N=C=S)CC1
InChI: InChI=1S/C16H25NS/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7+
InChIKey: ODKXKBHVDFQUQQ-AVJLEEFCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Axinyssa | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Phycopsis | Bubaridae | Bubarida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 263.45
TPSA？: 12.36
MolLogP？: 5.196600000000005
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|