2,2,4,4-tetramethyl-1,3-oxathiolan-5-one

C7H12O2S — CID 13115584

IUPAC2,2,4,4-tetramethyl-1,3-oxathiolan-5-one
SMILESCC1(C)OC(=O)C(C)(C)S1
InChIInChI=1S/C7H12O2S/c1-6(2)5(8)9-7(3,4)10-6/h1-4H3
InChIKeyXDPLVPCDWQZJIV-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.79
Rot. Bonds

About 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one

2,2,4,4-tetramethyl-1,3-oxathiolan-5-one (PubChem CID 13115584) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-1,3-oxathiolan-5-one
PubChem CID13115584
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2,2,4,4-tetramethyl-1,3-oxathiolan-5-one
SMILESCC1(C)OC(=O)C(C)(C)S1
InChIInChI=1S/C7H12O2S/c1-6(2)5(8)9-7(3,4)10-6/h1-4H3
InChIKeyXDPLVPCDWQZJIV-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one?
The IUPAC name of 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one (CID 13115584) is 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one?
The canonical SMILES for 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one is CC1(C)OC(=O)C(C)(C)S1.
What is the InChIKey of 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one?
The InChIKey is XDPLVPCDWQZJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(2)5(8)9-7(3,4)10-6/h1-4H3.
What are the key properties of 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one?
2,2,4,4-tetramethyl-1,3-oxathiolan-5-one has a molecular weight of 160.24 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 13115584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).