2,2-dimethyl-1,3-dithiane-4,6-dione

C6H8O2S2 — CID 13000030

IUPAC2,2-dimethyl-1,3-dithiane-4,6-dione
SMILESCC1(C)SC(=O)CC(=O)S1
InChIInChI=1S/C6H8O2S2/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3
InChIKeyYWWVBEYVWUZUIO-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.65
Rot. Bonds

About 2,2-dimethyl-1,3-dithiane-4,6-dione

2,2-dimethyl-1,3-dithiane-4,6-dione (PubChem CID 13000030) has the molecular formula C6H8O2S2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-dithiane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-1,3-dithiane-4,6-dione
PubChem CID13000030
Molecular FormulaC6H8O2S2
Molecular Weight176.26 g/mol
Exact Mass176.00
IUPAC Name2,2-dimethyl-1,3-dithiane-4,6-dione
SMILESCC1(C)SC(=O)CC(=O)S1
InChIInChI=1S/C6H8O2S2/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3
InChIKeyYWWVBEYVWUZUIO-UHFFFAOYSA-N
XLogP1.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-1,3-dithiane-4,6-dione 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 2,2-dimethyl-1,3-dithiane-4,6-dione?
The IUPAC name of 2,2-dimethyl-1,3-dithiane-4,6-dione (CID 13000030) is 2,2-dimethyl-1,3-dithiane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-1,3-dithiane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-1,3-dithiane-4,6-dione is CC1(C)SC(=O)CC(=O)S1.
What is the InChIKey of 2,2-dimethyl-1,3-dithiane-4,6-dione?
The InChIKey is YWWVBEYVWUZUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2S2/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-dithiane-4,6-dione?
2,2-dimethyl-1,3-dithiane-4,6-dione has a molecular weight of 176.26 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-dithiane-4,6-dione is sourced from PubChem (CID 13000030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).