(2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate

C8H16O5S — CID 90002569

IUPAC(2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1(C)COS(O)(O)C1
InChIInChI=1S/C8H16O5S/c1-6(2)7(9)13-8(3)4-12-14(10,11)5-8/h6,10-11H,4-5H2,1-3H3
InChIKeyVXMJJUIKENXNLR-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.64
Rot. Bonds2

About (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate

(2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate (PubChem CID 90002569) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate
PubChem CID90002569
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name(2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1(C)COS(O)(O)C1
InChIInChI=1S/C8H16O5S/c1-6(2)7(9)13-8(3)4-12-14(10,11)5-8/h6,10-11H,4-5H2,1-3H3
InChIKeyVXMJJUIKENXNLR-UHFFFAOYSA-N
XLogP1.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate?
The IUPAC name of (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate (CID 90002569) is (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate.
What is the SMILES notation for (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate?
The canonical SMILES for (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate is CC(C)C(=O)OC1(C)COS(O)(O)C1.
What is the InChIKey of (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate?
The InChIKey is VXMJJUIKENXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-6(2)7(9)13-8(3)4-12-14(10,11)5-8/h6,10-11H,4-5H2,1-3H3.
What are the key properties of (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate?
(2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate has a molecular weight of 224.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dihydroxy-4-methyloxathiolan-4-yl) 2-methylpropanoate is sourced from PubChem (CID 90002569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).