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

C8H14O5S — CID 90002331

IUPAC(3-methyl-2,2-dioxooxathiolan-4-yl) butanoate
SMILESCCCC(=O)OC1COS(=O)(=O)C1C
InChIInChI=1S/C8H14O5S/c1-3-4-8(9)13-7-5-12-14(10,11)6(7)2/h6-7H,3-5H2,1-2H3
InChIKeyRKJCLYWJHPHJRT-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.45
Rot. Bonds3

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

(3-methyl-2,2-dioxooxathiolan-4-yl) butanoate (PubChem CID 90002331) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is (3-methyl-2,2-dioxooxathiolan-4-yl) butanoate.

Molecular Properties

Compound Name(3-methyl-2,2-dioxooxathiolan-4-yl) butanoate
PubChem CID90002331
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name(3-methyl-2,2-dioxooxathiolan-4-yl) butanoate
SMILESCCCC(=O)OC1COS(=O)(=O)C1C
InChIInChI=1S/C8H14O5S/c1-3-4-8(9)13-7-5-12-14(10,11)6(7)2/h6-7H,3-5H2,1-2H3
InChIKeyRKJCLYWJHPHJRT-UHFFFAOYSA-N
XLogP0.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.45
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) butanoate?
The IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) butanoate (CID 90002331) is (3-methyl-2,2-dioxooxathiolan-4-yl) butanoate.
What is the SMILES notation for (3-methyl-2,2-dioxooxathiolan-4-yl) butanoate?
The canonical SMILES for (3-methyl-2,2-dioxooxathiolan-4-yl) butanoate is CCCC(=O)OC1COS(=O)(=O)C1C.
What is the InChIKey of (3-methyl-2,2-dioxooxathiolan-4-yl) butanoate?
The InChIKey is RKJCLYWJHPHJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-3-4-8(9)13-7-5-12-14(10,11)6(7)2/h6-7H,3-5H2,1-2H3.
What are the key properties of (3-methyl-2,2-dioxooxathiolan-4-yl) butanoate?
(3-methyl-2,2-dioxooxathiolan-4-yl) butanoate has a molecular weight of 222.26 g/mol, XLogP of 0.45, 3 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) butanoate is sourced from PubChem (CID 90002331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).