4,6-dimethyltrithiane

C5H10S3 — CID 550009

IUPAC4,6-dimethyltrithiane
SMILESCC1CC(C)SSS1
InChIInChI=1S/C5H10S3/c1-4-3-5(2)7-8-6-4/h4-5H,3H2,1-2H3
InChIKeyJJKQDZKSTXTCRP-UHFFFAOYSA-N
MW166.34 g/mol
LogP3.20
Rot. Bonds

About 4,6-dimethyltrithiane

4,6-dimethyltrithiane (PubChem CID 550009) has the molecular formula C5H10S3 and a molecular weight of 166.34 g/mol. Its IUPAC name is 4,6-dimethyltrithiane.

Molecular Properties

Compound Name4,6-dimethyltrithiane
PubChem CID550009
Molecular FormulaC5H10S3
Molecular Weight166.34 g/mol
Exact Mass165.99
IUPAC Name4,6-dimethyltrithiane
SMILESCC1CC(C)SSS1
InChIInChI=1S/C5H10S3/c1-4-3-5(2)7-8-6-4/h4-5H,3H2,1-2H3
InChIKeyJJKQDZKSTXTCRP-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyltrithiane?
The IUPAC name of 4,6-dimethyltrithiane (CID 550009) is 4,6-dimethyltrithiane.
What is the SMILES notation for 4,6-dimethyltrithiane?
The canonical SMILES for 4,6-dimethyltrithiane is CC1CC(C)SSS1.
What is the InChIKey of 4,6-dimethyltrithiane?
The InChIKey is JJKQDZKSTXTCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10S3/c1-4-3-5(2)7-8-6-4/h4-5H,3H2,1-2H3.
What are the key properties of 4,6-dimethyltrithiane?
4,6-dimethyltrithiane has a molecular weight of 166.34 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyltrithiane is sourced from PubChem (CID 550009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).