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

C8H11NO3S — CID 106920766

IUPACmethyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)CSc1ncco1
InChIInChI=1S/C8H11NO3S/c1-6(7(10)11-2)5-13-8-9-3-4-12-8/h3-4,6H,5H2,1-2H3
InChIKeyXUTDATMDNMIFCL-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.58
Rot. Bonds4

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

methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate (PubChem CID 106920766) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate
PubChem CID106920766
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namemethyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)C(C)CSc1ncco1
InChIInChI=1S/C8H11NO3S/c1-6(7(10)11-2)5-13-8-9-3-4-12-8/h3-4,6H,5H2,1-2H3
InChIKeyXUTDATMDNMIFCL-UHFFFAOYSA-N
XLogP1.58
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate (CID 106920766) is methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate is COC(=O)C(C)CSc1ncco1.
What is the InChIKey of methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The InChIKey is XUTDATMDNMIFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-6(7(10)11-2)5-13-8-9-3-4-12-8/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate?
methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate has a molecular weight of 201.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(1,3-oxazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 106920766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).