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

C7H9NO3S — CID 106920680

IUPACmethyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)CCSc1ncco1
InChIInChI=1S/C7H9NO3S/c1-10-6(9)2-5-12-7-8-3-4-11-7/h3-4H,2,5H2,1H3
InChIKeyXSJPPNGGZHWYRZ-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.33
Rot. Bonds4

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

methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate (PubChem CID 106920680) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate
PubChem CID106920680
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Namemethyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate
SMILESCOC(=O)CCSc1ncco1
InChIInChI=1S/C7H9NO3S/c1-10-6(9)2-5-12-7-8-3-4-11-7/h3-4H,2,5H2,1H3
InChIKeyXSJPPNGGZHWYRZ-UHFFFAOYSA-N
XLogP1.33
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The IUPAC name of methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate (CID 106920680) is methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate is COC(=O)CCSc1ncco1.
What is the InChIKey of methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate?
The InChIKey is XSJPPNGGZHWYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-10-6(9)2-5-12-7-8-3-4-11-7/h3-4H,2,5H2,1H3.
What are the key properties of methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate?
methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate has a molecular weight of 187.22 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-oxazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 106920680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).