methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate

C9H16O4S — CID 134310332

IUPACmethyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate
SMILESCOC(=O)CC1SC(C(C)C)OC1O
InChIInChI=1S/C9H16O4S/c1-5(2)9-13-8(11)6(14-9)4-7(10)12-3/h5-6,8-9,11H,4H2,1-3H3
InChIKeyKJKYKPOLRZIVLX-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.98
Rot. Bonds3

About methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate

methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate (PubChem CID 134310332) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate
PubChem CID134310332
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Namemethyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate
SMILESCOC(=O)CC1SC(C(C)C)OC1O
InChIInChI=1S/C9H16O4S/c1-5(2)9-13-8(11)6(14-9)4-7(10)12-3/h5-6,8-9,11H,4H2,1-3H3
InChIKeyKJKYKPOLRZIVLX-UHFFFAOYSA-N
XLogP0.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate?
The IUPAC name of methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate (CID 134310332) is methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate.
What is the SMILES notation for methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate?
The canonical SMILES for methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate is COC(=O)CC1SC(C(C)C)OC1O.
What is the InChIKey of methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate?
The InChIKey is KJKYKPOLRZIVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-5(2)9-13-8(11)6(14-9)4-7(10)12-3/h5-6,8-9,11H,4H2,1-3H3.
What are the key properties of methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate?
methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate has a molecular weight of 220.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-hydroxy-2-propan-2-yl-1,3-oxathiolan-4-yl)acetate is sourced from PubChem (CID 134310332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).