(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate

C9H14O4S — CID 147288997

IUPAC(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CSC(=O)O1
InChIInChI=1S/C9H14O4S/c1-9(2,3)7(10)12-4-6-5-14-8(11)13-6/h6H,4-5H2,1-3H3
InChIKeyCTUREBSDXYNMOJ-UHFFFAOYSA-N
MW218.27 g/mol
LogP1.83
Rot. Bonds2

About (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate

(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate (PubChem CID 147288997) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
PubChem CID147288997
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1CSC(=O)O1
InChIInChI=1S/C9H14O4S/c1-9(2,3)7(10)12-4-6-5-14-8(11)13-6/h6H,4-5H2,1-3H3
InChIKeyCTUREBSDXYNMOJ-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
CID 155286898
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834
(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
CID 102406993
5-(prop-2-enoxymethyl)-1,3-oxathiolan-2-one
CID 102253959
5-(chloromethyl)-1,3-oxathiolan-2-one
CID 14024148
[5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
CID 24773321
[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
[(2S,4S)-4-fluoro-5-hydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 129300054
(4-methylidene-5-oxooxolan-2-yl)methyl 2,2,4,4-tetramethylpentanoate
CID 163662922
[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10891854
oxiran-2-ylmethyl 2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoate
CID 58610629
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate (CID 147288997) is (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1CSC(=O)O1.
What is the InChIKey of (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is CTUREBSDXYNMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S/c1-9(2,3)7(10)12-4-6-5-14-8(11)13-6/h6H,4-5H2,1-3H3.
What are the key properties of (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate?
(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 218.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 147288997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).