4,5-dimethyl-1,3-oxathiole

C5H8OS — CID 89084317

IUPAC4,5-dimethyl-1,3-oxathiole
SMILESCC1=C(C)SCO1
InChIInChI=1S/C5H8OS/c1-4-5(2)7-3-6-4/h3H2,1-2H3
InChIKeyOSQGPLGZPXXQEH-UHFFFAOYSA-N
MW116.18 g/mol
LogP1.96
Rot. Bonds

About 4,5-dimethyl-1,3-oxathiole

4,5-dimethyl-1,3-oxathiole (PubChem CID 89084317) has the molecular formula C5H8OS and a molecular weight of 116.18 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-oxathiole.

Molecular Properties

Compound Name4,5-dimethyl-1,3-oxathiole
PubChem CID89084317
Molecular FormulaC5H8OS
Molecular Weight116.18 g/mol
Exact Mass116.03
IUPAC Name4,5-dimethyl-1,3-oxathiole
SMILESCC1=C(C)SCO1
InChIInChI=1S/C5H8OS/c1-4-5(2)7-3-6-4/h3H2,1-2H3
InChIKeyOSQGPLGZPXXQEH-UHFFFAOYSA-N
XLogP1.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-oxathiole?
The IUPAC name of 4,5-dimethyl-1,3-oxathiole (CID 89084317) is 4,5-dimethyl-1,3-oxathiole.
What is the SMILES notation for 4,5-dimethyl-1,3-oxathiole?
The canonical SMILES for 4,5-dimethyl-1,3-oxathiole is CC1=C(C)SCO1.
What is the InChIKey of 4,5-dimethyl-1,3-oxathiole?
The InChIKey is OSQGPLGZPXXQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-4-5(2)7-3-6-4/h3H2,1-2H3.
What are the key properties of 4,5-dimethyl-1,3-oxathiole?
4,5-dimethyl-1,3-oxathiole has a molecular weight of 116.18 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-oxathiole is sourced from PubChem (CID 89084317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).