2,2-dimethyl-1,3-oxathiane

C6H12OS — CID 534530

IUPAC2,2-dimethyl-1,3-oxathiane
SMILESCC1(C)OCCCS1
InChIInChI=1S/C6H12OS/c1-6(2)7-4-3-5-8-6/h3-5H2,1-2H3
InChIKeyKJDYXCAEYJFVJZ-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.88
Rot. Bonds

About 2,2-dimethyl-1,3-oxathiane

2,2-dimethyl-1,3-oxathiane (PubChem CID 534530) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2,2-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name2,2-dimethyl-1,3-oxathiane
PubChem CID534530
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2,2-dimethyl-1,3-oxathiane
SMILESCC1(C)OCCCS1
InChIInChI=1S/C6H12OS/c1-6(2)7-4-3-5-8-6/h3-5H2,1-2H3
InChIKeyKJDYXCAEYJFVJZ-UHFFFAOYSA-N
XLogP1.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-1,3-oxathiane 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-oxathiane?
The IUPAC name of 2,2-dimethyl-1,3-oxathiane (CID 534530) is 2,2-dimethyl-1,3-oxathiane.
What is the SMILES notation for 2,2-dimethyl-1,3-oxathiane?
The canonical SMILES for 2,2-dimethyl-1,3-oxathiane is CC1(C)OCCCS1.
What is the InChIKey of 2,2-dimethyl-1,3-oxathiane?
The InChIKey is KJDYXCAEYJFVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-6(2)7-4-3-5-8-6/h3-5H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,3-oxathiane?
2,2-dimethyl-1,3-oxathiane has a molecular weight of 132.23 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,3-oxathiane is sourced from PubChem (CID 534530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).