5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one

C8H14O3S — CID 162770809

IUPAC5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one
SMILESCC(C)(C)OCC1CSC(=O)O1
InChIInChI=1S/C8H14O3S/c1-8(2,3)10-4-6-5-12-7(9)11-6/h6H,4-5H2,1-3H3
InChIKeyYLMWWLKHZXUUJO-UHFFFAOYSA-N
MW190.26 g/mol
LogP2.05
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one

5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one (PubChem CID 162770809) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one
PubChem CID162770809
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one
SMILESCC(C)(C)OCC1CSC(=O)O1
InChIInChI=1S/C8H14O3S/c1-8(2,3)10-4-6-5-12-7(9)11-6/h6H,4-5H2,1-3H3
InChIKeyYLMWWLKHZXUUJO-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one (CID 162770809) is 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one is CC(C)(C)OCC1CSC(=O)O1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one?
The InChIKey is YLMWWLKHZXUUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-8(2,3)10-4-6-5-12-7(9)11-6/h6H,4-5H2,1-3H3.
What are the key properties of 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one?
5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one has a molecular weight of 190.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxathiolan-2-one is sourced from PubChem (CID 162770809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).