1-Isothiocyanato-6-(methylthio)hexane

Details

• Internal ID: dfffbfc8-08d8-4577-a636-de49b6555e1c
• Taxonomy: Organosulfur compounds > Isothiocyanates
• IUPAC Name: 1-isothiocyanato-6-methylsulfanylhexane
• SMILES (Canonical): CSCCCCCCN=C=S
• SMILES (Isomeric): CSCCCCCCN=C=S
• InChI: InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3
• InChI Key: YIBXPFAXPUDDTK-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NS₂
• Molecular Weight: 189.30 g/mol
• Exact Mass: 189.06459183 g/mol
• Topological Polar Surface Area (TPSA): 69.80 Ų
• XlogP: 3.70

Synonyms

• 1-Isothiocyanato-6-(methylthio)hexane
• 6-methylthiohexyl isothiocyanate
• 1-isothiocyanato-6-(methylsulfanyl)hexane
• 6-(Methylthio)hexyl isothiocyanate
• Lesquerellin
• 6-isothiocyanatohexyl methyl sulfide
• (6-isothiocyanatohexyl)(methyl)sulfane
• 1-isothiocyanato-6-methylsulfanylhexane
• Hexane, 1-isothiocyanato-6-(methylthio)-
• UNII-63844HOL2H
• C8H15NS2
• CCRIS 8466
• CHEMBL574688
• 63844HOL2H
• Isothiocyanic acid, 6-(methylthio)hexyl ester
• 1-ISOTHIOCYANATO-6-(METHYLSULFENYL)-HEXANE
• SCHEMBL2679812
• FEMA NO. 4415
• 6-methyl thiohexyl isothiocyanate
• FEMA-4415
• DTXSID40196118
• CHEBI:136921
• YIBXPFAXPUDDTK-UHFFFAOYSA-N
• C8-H15-N-S2
• BDBM50104727
• AKOS006279131
• 1-Isothiocyanato-6-(methylthio)-Hexane
• LS-75135
• PD163957
• EN300-131481
• 6-(METHYLTHIO)HEXYL ISOTHIOCYANATE [FHFI]
• Q27263576
• Z1198161073

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	580 nM; 580 nM; 500 nM; 610 nM	EC50; EC50; EC50; EC50	PMID: 26263397; via Super-PRED; via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.13%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.52%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	86.47%	87.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.70%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.68%	87.16%

Plants that contains it

• Chrysosplenium americanum
• Eriocapitella tomentosa
• Eritrichium sericeum
• Olea europaea
• Phlogacanthus tubiflorus
• Sabia japonica
• Woodsia manchuriensis

Cross-Links

• PubChem: 165224
• NPASS: NPC266113
• ChEMBL: CHEMBL574688
• LOTUS: LTS0165941
• wikiData: Q27263576