2,5-dimethyl-1,3-oxathiane

C6H12OS — CID 529078

IUPAC2,5-dimethyl-1,3-oxathiane
SMILESCC1COC(C)SC1
InChIInChI=1S/C6H12OS/c1-5-3-7-6(2)8-4-5/h5-6H,3-4H2,1-2H3
InChIKeyZDXSSYRUPOPWQI-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.73
Rot. Bonds

About 2,5-dimethyl-1,3-oxathiane

2,5-dimethyl-1,3-oxathiane (PubChem CID 529078) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2,5-dimethyl-1,3-oxathiane.

Molecular Properties

Compound Name2,5-dimethyl-1,3-oxathiane
PubChem CID529078
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2,5-dimethyl-1,3-oxathiane
SMILESCC1COC(C)SC1
InChIInChI=1S/C6H12OS/c1-5-3-7-6(2)8-4-5/h5-6H,3-4H2,1-2H3
InChIKeyZDXSSYRUPOPWQI-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 2,5-dimethyl-1,3-oxathiane?
The IUPAC name of 2,5-dimethyl-1,3-oxathiane (CID 529078) is 2,5-dimethyl-1,3-oxathiane.
What is the SMILES notation for 2,5-dimethyl-1,3-oxathiane?
The canonical SMILES for 2,5-dimethyl-1,3-oxathiane is CC1COC(C)SC1.
What is the InChIKey of 2,5-dimethyl-1,3-oxathiane?
The InChIKey is ZDXSSYRUPOPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5-3-7-6(2)8-4-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,5-dimethyl-1,3-oxathiane?
2,5-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 2,5-dimethyl-1,3-oxathiane is sourced from PubChem (CID 529078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).