4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one

C11H12O3S — CID 117322071

IUPAC4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one
SMILESCC(C)(CO)c1cccc2oc(=O)sc12
InChIInChI=1S/C11H12O3S/c1-11(2,6-12)7-4-3-5-8-9(7)15-10(13)14-8/h3-5,12H,6H2,1-2H3
InChIKeyNKPPLKXIORFKHI-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.12
Rot. Bonds2

About 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one

4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one (PubChem CID 117322071) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one
PubChem CID117322071
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one
SMILESCC(C)(CO)c1cccc2oc(=O)sc12
InChIInChI=1S/C11H12O3S/c1-11(2,6-12)7-4-3-5-8-9(7)15-10(13)14-8/h3-5,12H,6H2,1-2H3
InChIKeyNKPPLKXIORFKHI-UHFFFAOYSA-N
XLogP2.12
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one?
The IUPAC name of 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one (CID 117322071) is 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one.
What is the SMILES notation for 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one?
The canonical SMILES for 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one is CC(C)(CO)c1cccc2oc(=O)sc12.
What is the InChIKey of 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one?
The InChIKey is NKPPLKXIORFKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-11(2,6-12)7-4-3-5-8-9(7)15-10(13)14-8/h3-5,12H,6H2,1-2H3.
What are the key properties of 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one?
4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one has a molecular weight of 224.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzoxathiol-2-one is sourced from PubChem (CID 117322071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).