Summary

IMPPAT Phytochemical identifier: IMPHY016131

Phytochemical name: 1-Docosanethiol

Synonymous chemical names:
1-docosanethiol

External chemical identifiers:
CID:263213, ZINC:ZINC000100024357, SureChEMBL:SCHEMBL272911, MolPort-028-747-939

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCS

InChI:
InChI=1S/C22H46S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3

InChIKey:
NNZMLOHQRXHPOZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCS

Functional groups:
CS

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Thiols

ClassyFire Subclass: Alkylthiols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.166

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Chemical structure download