(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate

C9H16O5S — CID 90002599

IUPAC(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
SMILESCC1C(OC(=O)C(C)(C)C)COS1(=O)=O
InChIInChI=1S/C9H16O5S/c1-6-7(5-13-15(6,11)12)14-8(10)9(2,3)4/h6-7H,5H2,1-4H3
InChIKeyDTNADEHWEULIMG-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.69
Rot. Bonds1

About (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate

(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate (PubChem CID 90002599) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
PubChem CID90002599
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
SMILESCC1C(OC(=O)C(C)(C)C)COS1(=O)=O
InChIInChI=1S/C9H16O5S/c1-6-7(5-13-15(6,11)12)14-8(10)9(2,3)4/h6-7H,5H2,1-4H3
InChIKeyDTNADEHWEULIMG-UHFFFAOYSA-N
XLogP0.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate?
The IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate (CID 90002599) is (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate is CC1C(OC(=O)C(C)(C)C)COS1(=O)=O.
What is the InChIKey of (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate?
The InChIKey is DTNADEHWEULIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-6-7(5-13-15(6,11)12)14-8(10)9(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate?
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate has a molecular weight of 236.29 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 90002599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).