5,5-dimethyl-1,3-oxathiane

C6H12OS — CID 67189713

IUPAC5,5-dimethyl-1,3-oxathiane
SMILESCC1(C)COCSC1
InChIInChI=1S/C6H12OS/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3
InChIKeyNVGXWTKOUBSDAD-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.73
Rot. Bonds

About 5,5-dimethyl-1,3-oxathiane

5,5-dimethyl-1,3-oxathiane (PubChem CID 67189713) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 5,5-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name5,5-dimethyl-1,3-oxathiane
PubChem CID67189713
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name5,5-dimethyl-1,3-oxathiane
SMILESCC1(C)COCSC1
InChIInChI=1S/C6H12OS/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3
InChIKeyNVGXWTKOUBSDAD-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1,3-oxathiane?
The IUPAC name of 5,5-dimethyl-1,3-oxathiane (CID 67189713) is 5,5-dimethyl-1,3-oxathiane.
What is the SMILES notation for 5,5-dimethyl-1,3-oxathiane?
The canonical SMILES for 5,5-dimethyl-1,3-oxathiane is CC1(C)COCSC1.
What is the InChIKey of 5,5-dimethyl-1,3-oxathiane?
The InChIKey is NVGXWTKOUBSDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3.
What are the key properties of 5,5-dimethyl-1,3-oxathiane?
5,5-dimethyl-1,3-oxathiane has a molecular weight of 132.23 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1,3-oxathiane is sourced from PubChem (CID 67189713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).