precursor

Showing entry for 8-Methylthiooctanenitrile

Identification

PhytoHub ID
PHUB002857
Name
8-Methylthiooctanenitrile
Systematic Name
Not Available
Synonyms
  • 8-(Methylthio)octanenitrile
  • 8-Methylsulfanyloctanenitrile
CAS Number
58214-93-0
Average Mass
171.3
Monoisotopic Mass
171.108170725
Chemical Formula
C9H17NS
IUPAC Name
Not Available
InChI Key
BWZCPICNIWWLFX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H17NS/c1-11-9-7-5-3-2-4-6-8-10/h2-7,9H2,1H3
SMILES
CSCCCCCCCC#N
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
Not Available
Hydrogen Donors
Not Available
Rotatable Bond Count
Not Available
Polar Surface Area
Not Available
Refractivity
Not Available
Polarizability
Not Available
Formal Charge
Not Available
Physiological Charge
Not Available
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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