Summary

IMPPAT Phytochemical identifier: IMPHY000126

Phytochemical name: 1,3-Dithiane

Synonymous chemical names:
1,3-dithiane, dithiane-1,3

External chemical identifiers:
CID:10451, ChEBI:47845, ZINC:ZINC000003861206, FDASRS:63527N060G, SureChEMBL:SCHEMBL27723, MolPort-003-926-898

---

Chemical structure information

SMILES:
C1CCSCS1

InChI:
InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2

InChIKey:
WQADWIOXOXRPLN-UHFFFAOYSA-N

DeepSMILES:
CCCSCS6

Functional groups:
CSCSC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CSCSC1

Scaffold Graph/Node level:
C1CSCSC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dithianes

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.635

---

Chemical structure download