4,4-dimethyl-1,3-oxathiolane 3,3-dioxide

C5H10O3S — CID 12517152

IUPAC4,4-dimethyl-1,3-oxathiolane 3,3-dioxide
SMILESCC1(C)COCS1(=O)=O
InChIInChI=1S/C5H10O3S/c1-5(2)3-8-4-9(5,6)7/h3-4H2,1-2H3
InChIKeyKGKQVDUGNADGIZ-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.17
Rot. Bonds

About 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide

4,4-dimethyl-1,3-oxathiolane 3,3-dioxide (PubChem CID 12517152) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide.

Molecular Properties

Compound Name4,4-dimethyl-1,3-oxathiolane 3,3-dioxide
PubChem CID12517152
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name4,4-dimethyl-1,3-oxathiolane 3,3-dioxide
SMILESCC1(C)COCS1(=O)=O
InChIInChI=1S/C5H10O3S/c1-5(2)3-8-4-9(5,6)7/h3-4H2,1-2H3
InChIKeyKGKQVDUGNADGIZ-UHFFFAOYSA-N
XLogP0.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide?
The IUPAC name of 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide (CID 12517152) is 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide.
What is the SMILES notation for 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide?
The canonical SMILES for 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide is CC1(C)COCS1(=O)=O.
What is the InChIKey of 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide?
The InChIKey is KGKQVDUGNADGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-5(2)3-8-4-9(5,6)7/h3-4H2,1-2H3.
What are the key properties of 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide?
4,4-dimethyl-1,3-oxathiolane 3,3-dioxide has a molecular weight of 150.20 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,3-oxathiolane 3,3-dioxide is sourced from PubChem (CID 12517152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).