4,4,5,5,6,6-hexamethyltrithiane

C9H18S3 — CID 20975608

IUPAC4,4,5,5,6,6-hexamethyltrithiane
SMILESCC1(C)SSSC(C)(C)C1(C)C
InChIInChI=1S/C9H18S3/c1-7(2)8(3,4)10-12-11-9(7,5)6/h1-6H3
InChIKeyPJIOCAVBXSDUNB-UHFFFAOYSA-N
MW222.44 g/mol
LogP4.61
Rot. Bonds

About 4,4,5,5,6,6-hexamethyltrithiane

4,4,5,5,6,6-hexamethyltrithiane (PubChem CID 20975608) has the molecular formula C9H18S3 and a molecular weight of 222.44 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexamethyltrithiane.

Molecular Properties

Compound Name4,4,5,5,6,6-hexamethyltrithiane
PubChem CID20975608
Molecular FormulaC9H18S3
Molecular Weight222.44 g/mol
Exact Mass222.06
IUPAC Name4,4,5,5,6,6-hexamethyltrithiane
SMILESCC1(C)SSSC(C)(C)C1(C)C
InChIInChI=1S/C9H18S3/c1-7(2)8(3,4)10-12-11-9(7,5)6/h1-6H3
InChIKeyPJIOCAVBXSDUNB-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6-hexamethyltrithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexamethyltrithiane?
The IUPAC name of 4,4,5,5,6,6-hexamethyltrithiane (CID 20975608) is 4,4,5,5,6,6-hexamethyltrithiane.
What is the SMILES notation for 4,4,5,5,6,6-hexamethyltrithiane?
The canonical SMILES for 4,4,5,5,6,6-hexamethyltrithiane is CC1(C)SSSC(C)(C)C1(C)C.
What is the InChIKey of 4,4,5,5,6,6-hexamethyltrithiane?
The InChIKey is PJIOCAVBXSDUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S3/c1-7(2)8(3,4)10-12-11-9(7,5)6/h1-6H3.
What are the key properties of 4,4,5,5,6,6-hexamethyltrithiane?
4,4,5,5,6,6-hexamethyltrithiane has a molecular weight of 222.44 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexamethyltrithiane is sourced from PubChem (CID 20975608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).