3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate

C8H10NO3S- — CID 9484298

IUPAC3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
SMILESCc1nc(SCCC(=O)[O-])oc1C
InChIInChI=1S/C8H11NO3S/c1-5-6(2)12-8(9-5)13-4-3-7(10)11/h3-4H2,1-2H3,(H,10,11)/p-1
InChIKeyNIAHNJWALRMITM-UHFFFAOYSA-M
MW200.24 g/mol
LogP0.52
Rot. Bonds4

About 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate (PubChem CID 9484298) has the molecular formula C8H10NO3S- and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
PubChem CID9484298
Molecular FormulaC8H10NO3S-
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate
SMILESCc1nc(SCCC(=O)[O-])oc1C
InChIInChI=1S/C8H11NO3S/c1-5-6(2)12-8(9-5)13-4-3-7(10)11/h3-4H2,1-2H3,(H,10,11)/p-1
InChIKeyNIAHNJWALRMITM-UHFFFAOYSA-M
XLogP0.52
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate?
The IUPAC name of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate (CID 9484298) is 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate is Cc1nc(SCCC(=O)[O-])oc1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate?
The InChIKey is NIAHNJWALRMITM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3S/c1-5-6(2)12-8(9-5)13-4-3-7(10)11/h3-4H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate?
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate has a molecular weight of 200.24 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 9484298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).