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

C6H12OS — CID 28673

IUPAC2-propan-2-yl-1,3-oxathiolane
SMILESCC(C)C1OCCS1
InChIInChI=1S/C6H12OS/c1-5(2)6-7-3-4-8-6/h5-6H,3-4H2,1-2H3
InChIKeyJTGZVABCBHZNLP-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.73
Rot. Bonds1

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

2-propan-2-yl-1,3-oxathiolane (PubChem CID 28673) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-propan-2-yl-1,3-oxathiolane.

Molecular Properties

Compound Name2-propan-2-yl-1,3-oxathiolane
PubChem CID28673
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-propan-2-yl-1,3-oxathiolane
SMILESCC(C)C1OCCS1
InChIInChI=1S/C6H12OS/c1-5(2)6-7-3-4-8-6/h5-6H,3-4H2,1-2H3
InChIKeyJTGZVABCBHZNLP-UHFFFAOYSA-N
XLogP1.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3-oxathiolane?
The IUPAC name of 2-propan-2-yl-1,3-oxathiolane (CID 28673) is 2-propan-2-yl-1,3-oxathiolane.
What is the SMILES notation for 2-propan-2-yl-1,3-oxathiolane?
The canonical SMILES for 2-propan-2-yl-1,3-oxathiolane is CC(C)C1OCCS1.
What is the InChIKey of 2-propan-2-yl-1,3-oxathiolane?
The InChIKey is JTGZVABCBHZNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5(2)6-7-3-4-8-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,3-oxathiolane?
2-propan-2-yl-1,3-oxathiolane has a molecular weight of 132.23 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3-oxathiolane is sourced from PubChem (CID 28673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).