2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide

C6H12O3S — CID 12517154

IUPAC2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide
SMILESCC1OCC(C)(C)S1(=O)=O
InChIInChI=1S/C6H12O3S/c1-5-9-4-6(2,3)10(5,7)8/h5H,4H2,1-3H3
InChIKeySMZDZFHQGRWQRT-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.56
Rot. Bonds

About 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide

2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide (PubChem CID 12517154) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide.

Molecular Properties

Compound Name2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide
PubChem CID12517154
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide
SMILESCC1OCC(C)(C)S1(=O)=O
InChIInChI=1S/C6H12O3S/c1-5-9-4-6(2,3)10(5,7)8/h5H,4H2,1-3H3
InChIKeySMZDZFHQGRWQRT-UHFFFAOYSA-N
XLogP0.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide?
The IUPAC name of 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide (CID 12517154) is 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide.
What is the SMILES notation for 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide?
The canonical SMILES for 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide is CC1OCC(C)(C)S1(=O)=O.
What is the InChIKey of 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide?
The InChIKey is SMZDZFHQGRWQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5-9-4-6(2,3)10(5,7)8/h5H,4H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide?
2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide has a molecular weight of 164.23 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-1,3-oxathiolane 3,3-dioxide is sourced from PubChem (CID 12517154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).