1-Isothiocyanato-5-(methylthio)pentane
AlkaPlorer ID: AK063145
Synonym: 5-(Methylthio)pentyl isothiocyanate, Berteroin, FEMA 4416
IUPAC Name: 1-isothiocyanato-5-methylsulfanylpentane
Structure
SMILES: CSCCCCCN=C=S
InChI: InChI=1S/C7H13NS2/c1-10-6-4-2-3-5-8-7-9/h2-6H2,1H3
InChIKey: HBVIMVJTUQNSEP-UHFFFAOYSA-N
Reference
PubChem CID: 206037
CAS: 4430-42-6
LOTUS: LTS0108378
SuperNatural Ⅲ: SN0121336
COCONUT: CNP0328420
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Japonica | Lycaenidae | Lepidoptera | Insecta | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 175.322
TPSA？: 12.36
MolLogP？: 2.6225000000000005
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Transient receptor potential cation channel subfamily A member 1 | Activity | nan | None | 10.1021/acs.jnatprod.5b00272 |
| Homo sapiens | Transient receptor potential cation channel subfamily A member 1 | EC50 | 500.0 | nM | 10.1021/acs.jnatprod.5b00272 |
| Homo sapiens | Transient receptor potential cation channel subfamily A member 1 | max activation | 92.0 | % | 10.1021/acs.jnatprod.5b00272 |
| Homo sapiens | Vanilloid receptor | Activity | nan | None | 10.1021/acs.jnatprod.5b00272 |
| Homo sapiens | Vanilloid receptor | EC50 | nan | None | 10.1021/acs.jnatprod.5b00272 |
| Homo sapiens | Vanilloid receptor | max activation | nan | None | 10.1021/acs.jnatprod.5b00272 |
| Mus musculus | Transient receptor potential cation channel subfamily M member 8 | Activity | nan | None | 10.1021/acs.jnatprod.5b00272 |
| None | ADMET | Activity | nan | None | 10.1021/acs.jnatprod.5b00272 |