Summary

IMPPAT Phytochemical identifier: IMPHY016370

Phytochemical name: 3-Mercaptohexyl acetate

Synonymous chemical names:
3-mercaptohexyl acetate

External chemical identifiers:
CID:518810, ChEBI:77818, FDASRS:2N346IQC0M, SureChEMBL:SCHEMBL112254, MolPort-001-769-334

---

Chemical structure information

SMILES:
CCCC(CCOC(=O)C)S

InChI:
InChI=1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3

InChIKey:
JUCARGIKESIVLB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOC=O)C)))))S

Functional groups:
COC(C)=O, CS

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Carboxylic acid derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.874

---

Chemical structure download