Summary

IMPPAT Phytochemical identifier: IMPHY017638

Phytochemical name: Allyl isobutyl sulfide

Synonymous chemical names:
allyl isobutyl sulphide

External chemical identifiers:
CID:6429349, SureChEMBL:SCHEMBL3262113

---

Chemical structure information

SMILES:
C=CCSCC(C)C

InChI:
InChI=1S/C7H14S/c1-4-5-8-6-7(2)3/h4,7H,1,5-6H2,2-3H3

InChIKey:
PKMCIJWWZAHYQG-UHFFFAOYSA-N

DeepSMILES:
C=CCSCCC)C

Functional groups:
C=CC, CSC

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Allyl sulfur compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty alcohols

NP-Likeness score: -0.197

---

Chemical structure download