methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate

C9H13NO3S — CID 106920754

IUPACmethyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)(C)CSc1ncco1
InChIInChI=1S/C9H13NO3S/c1-9(2,7(11)12-3)6-14-8-10-4-5-13-8/h4-5H,6H2,1-3H3
InChIKeySTDFOLXPRYGYJQ-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.97
Rot. Bonds4

About methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate

methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate (PubChem CID 106920754) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate
PubChem CID106920754
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Namemethyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)(C)CSc1ncco1
InChIInChI=1S/C9H13NO3S/c1-9(2,7(11)12-3)6-14-8-10-4-5-13-8/h4-5H,6H2,1-3H3
InChIKeySTDFOLXPRYGYJQ-UHFFFAOYSA-N
XLogP1.97
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate (CID 106920754) is methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate is COC(=O)C(C)(C)CSc1ncco1.
What is the InChIKey of methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The InChIKey is STDFOLXPRYGYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(2,7(11)12-3)6-14-8-10-4-5-13-8/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate?
methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate has a molecular weight of 215.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 106920754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).