2-butan-2-yl-1,3-oxathiolane

C7H14OS — CID 529633

IUPAC2-butan-2-yl-1,3-oxathiolane
SMILESCCC(C)C1OCCS1
InChIInChI=1S/C7H14OS/c1-3-6(2)7-8-4-5-9-7/h6-7H,3-5H2,1-2H3
InChIKeyKCMYKIVZSSTBPP-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.12
Rot. Bonds2

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

2-butan-2-yl-1,3-oxathiolane (PubChem CID 529633) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2-butan-2-yl-1,3-oxathiolane.

Molecular Properties

Compound Name2-butan-2-yl-1,3-oxathiolane
PubChem CID529633
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2-butan-2-yl-1,3-oxathiolane
SMILESCCC(C)C1OCCS1
InChIInChI=1S/C7H14OS/c1-3-6(2)7-8-4-5-9-7/h6-7H,3-5H2,1-2H3
InChIKeyKCMYKIVZSSTBPP-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1,3-oxathiolane?
The IUPAC name of 2-butan-2-yl-1,3-oxathiolane (CID 529633) is 2-butan-2-yl-1,3-oxathiolane.
What is the SMILES notation for 2-butan-2-yl-1,3-oxathiolane?
The canonical SMILES for 2-butan-2-yl-1,3-oxathiolane is CCC(C)C1OCCS1.
What is the InChIKey of 2-butan-2-yl-1,3-oxathiolane?
The InChIKey is KCMYKIVZSSTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-3-6(2)7-8-4-5-9-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-butan-2-yl-1,3-oxathiolane?
2-butan-2-yl-1,3-oxathiolane has a molecular weight of 146.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1,3-oxathiolane is sourced from PubChem (CID 529633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).