3,5,6-trimethyl-1,2,4-trithiane

C6H12S3 — CID 526944

IUPAC3,5,6-trimethyl-1,2,4-trithiane
SMILESCC1SSC(C)C(C)S1
InChIInChI=1S/C6H12S3/c1-4-5(2)8-9-6(3)7-4/h4-6H,1-3H3
InChIKeySOYQIYHSRMLLFM-UHFFFAOYSA-N
MW180.36 g/mol
LogP3.24
Rot. Bonds

About 3,5,6-trimethyl-1,2,4-trithiane

3,5,6-trimethyl-1,2,4-trithiane (PubChem CID 526944) has the molecular formula C6H12S3 and a molecular weight of 180.36 g/mol. Its IUPAC name is 3,5,6-trimethyl-1,2,4-trithiane.

Molecular Properties

Compound Name3,5,6-trimethyl-1,2,4-trithiane
PubChem CID526944
Molecular FormulaC6H12S3
Molecular Weight180.36 g/mol
Exact Mass180.01
IUPAC Name3,5,6-trimethyl-1,2,4-trithiane
SMILESCC1SSC(C)C(C)S1
InChIInChI=1S/C6H12S3/c1-4-5(2)8-9-6(3)7-4/h4-6H,1-3H3
InChIKeySOYQIYHSRMLLFM-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dithiane
CID 10451
2,4,6-Trimethyl-1,3,5-trithiane
CID 17696
3-Methyl-1,2,4-trithiane
CID 65290
2-Methyl-1,3-dithiane
CID 22329
Methyl 1-(methylthio)propyl disulfide
CID 521472
1-(1-Sulfanylpropylsulfanyl)propane-1-thiol
CID 18185507
2-Ethyl-1,3-dithiane
CID 521915
2,4,6-Triethyl-1,3,5-trithiane
CID 12487714
1-(Propylthio)1-propanethiol
CID 20475939
4,6-Diethyl-1,2,3,5-tetrathiane
CID 529378
2,5-Dimethyl-1,4-dithiane
CID 51520
Ethyl 1-(methylthio)propyl disulfide
CID 6429019

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-1,2,4-trithiane?
The IUPAC name of 3,5,6-trimethyl-1,2,4-trithiane (CID 526944) is 3,5,6-trimethyl-1,2,4-trithiane.
What is the SMILES notation for 3,5,6-trimethyl-1,2,4-trithiane?
The canonical SMILES for 3,5,6-trimethyl-1,2,4-trithiane is CC1SSC(C)C(C)S1.
What is the InChIKey of 3,5,6-trimethyl-1,2,4-trithiane?
The InChIKey is SOYQIYHSRMLLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S3/c1-4-5(2)8-9-6(3)7-4/h4-6H,1-3H3.
What are the key properties of 3,5,6-trimethyl-1,2,4-trithiane?
3,5,6-trimethyl-1,2,4-trithiane has a molecular weight of 180.36 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-1,2,4-trithiane is sourced from PubChem (CID 526944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).