5,5-dimethyl-1,3-dithian-2-one

C6H10OS2 — CID 595494

IUPAC5,5-dimethyl-1,3-dithian-2-one
SMILESCC1(C)CSC(=O)SC1
InChIInChI=1S/C6H10OS2/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3
InChIKeyRKXIQAFYEFUECM-UHFFFAOYSA-N
MW162.28 g/mol
LogP2.61
Rot. Bonds

About 5,5-dimethyl-1,3-dithian-2-one

5,5-dimethyl-1,3-dithian-2-one (PubChem CID 595494) has the molecular formula C6H10OS2 and a molecular weight of 162.28 g/mol. Its IUPAC name is 5,5-dimethyl-1,3-dithian-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1,3-dithian-2-one
PubChem CID595494
Molecular FormulaC6H10OS2
Molecular Weight162.28 g/mol
Exact Mass162.02
IUPAC Name5,5-dimethyl-1,3-dithian-2-one
SMILESCC1(C)CSC(=O)SC1
InChIInChI=1S/C6H10OS2/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3
InChIKeyRKXIQAFYEFUECM-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-1,3-dithian-2-one 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 5,5-dimethyl-1,3-dithian-2-one?
The IUPAC name of 5,5-dimethyl-1,3-dithian-2-one (CID 595494) is 5,5-dimethyl-1,3-dithian-2-one.
What is the SMILES notation for 5,5-dimethyl-1,3-dithian-2-one?
The canonical SMILES for 5,5-dimethyl-1,3-dithian-2-one is CC1(C)CSC(=O)SC1.
What is the InChIKey of 5,5-dimethyl-1,3-dithian-2-one?
The InChIKey is RKXIQAFYEFUECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS2/c1-6(2)3-8-5(7)9-4-6/h3-4H2,1-2H3.
What are the key properties of 5,5-dimethyl-1,3-dithian-2-one?
5,5-dimethyl-1,3-dithian-2-one has a molecular weight of 162.28 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,3-dithian-2-one is sourced from PubChem (CID 595494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).