2-propan-2-yl-1,3-oxathiolane 3,3-dioxide

C6H12O3S — CID 12629506

IUPAC2-propan-2-yl-1,3-oxathiolane 3,3-dioxide
SMILESCC(C)C1OCCS1(=O)=O
InChIInChI=1S/C6H12O3S/c1-5(2)6-9-3-4-10(6,7)8/h5-6H,3-4H2,1-2H3
InChIKeyPLAYJIBXEFTJBW-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.41
Rot. Bonds1

About 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide

2-propan-2-yl-1,3-oxathiolane 3,3-dioxide (PubChem CID 12629506) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide.

Molecular Properties

Compound Name2-propan-2-yl-1,3-oxathiolane 3,3-dioxide
PubChem CID12629506
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-propan-2-yl-1,3-oxathiolane 3,3-dioxide
SMILESCC(C)C1OCCS1(=O)=O
InChIInChI=1S/C6H12O3S/c1-5(2)6-9-3-4-10(6,7)8/h5-6H,3-4H2,1-2H3
InChIKeyPLAYJIBXEFTJBW-UHFFFAOYSA-N
XLogP0.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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5-methyloxathiepane 2,2-dioxide
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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide?
The IUPAC name of 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide (CID 12629506) is 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide.
What is the SMILES notation for 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide?
The canonical SMILES for 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide is CC(C)C1OCCS1(=O)=O.
What is the InChIKey of 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide?
The InChIKey is PLAYJIBXEFTJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5(2)6-9-3-4-10(6,7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide?
2-propan-2-yl-1,3-oxathiolane 3,3-dioxide has a molecular weight of 164.23 g/mol, XLogP of 0.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3-oxathiolane 3,3-dioxide is sourced from PubChem (CID 12629506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).