2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid

C9H11NO3S — CID 115028315

IUPAC2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(C2CCSC2)o1
InChIInChI=1S/C9H11NO3S/c11-8(12)3-7-4-10-9(13-7)6-1-2-14-5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKeyOMBUMJXIFHYHRF-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.52
Rot. Bonds3

About 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid

2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid (PubChem CID 115028315) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid
PubChem CID115028315
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(C2CCSC2)o1
InChIInChI=1S/C9H11NO3S/c11-8(12)3-7-4-10-9(13-7)6-1-2-14-5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKeyOMBUMJXIFHYHRF-UHFFFAOYSA-N
XLogP1.52
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid (CID 115028315) is 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid is O=C(O)Cc1cnc(C2CCSC2)o1.
What is the InChIKey of 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid?
The InChIKey is OMBUMJXIFHYHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c11-8(12)3-7-4-10-9(13-7)6-1-2-14-5-6/h4,6H,1-3,5H2,(H,11,12).
What are the key properties of 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid?
2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid has a molecular weight of 213.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 115028315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).