7-Isothiocyanato-1-heptene

Details

• Internal ID: c78e723b-1d6e-4710-820a-d65b6f18f377
• Taxonomy: Organosulfur compounds > Isothiocyanates
• IUPAC Name: 7-isothiocyanatohept-1-ene
• SMILES (Canonical): C=CCCCCCN=C=S
• SMILES (Isomeric): C=CCCCCCN=C=S
• InChI: InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2
• InChI Key: WZXOJFDWZWNRLN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₃NS
• Molecular Weight: 155.26 g/mol
• Exact Mass: 155.07687059 g/mol
• Topological Polar Surface Area (TPSA): 44.40 Ų
• XlogP: 4.00

Synonyms

• 7-Isothiocyanato-1-heptene
• 6-Heptenyl isothiocyanate
• 49776-82-1
• CHEMBL3593945
• 1-Heptene, 7-isothiocyanato-
• SCHEMBL20854898
• DTXSID70468739
• BDBM50104732

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.54%	83.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.61%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.66%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.18%	96.00%
CHEMBL1829	O15379	Histone deacetylase 3	85.65%	95.00%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	84.06%	85.40%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	83.53%	91.67%
CHEMBL2885	P07451	Carbonic anhydrase III	82.21%	87.45%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.97%	92.95%

Plants that contains it

• Eutrema japonicum

Cross-Links

• PubChem: 11571834
• LOTUS: LTS0098709
• wikiData: Q82296108