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

C11H15NO3S — CID 115086422

IUPAC2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(CC2CCCSC2)o1
InChIInChI=1S/C11H15NO3S/c13-11(14)5-9-6-12-10(15-9)4-8-2-1-3-16-7-8/h6,8H,1-5,7H2,(H,13,14)
InChIKeyMRIWEUFRTMCUSY-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.99
Rot. Bonds4

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

2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid (PubChem CID 115086422) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
PubChem CID115086422
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(CC2CCCSC2)o1
InChIInChI=1S/C11H15NO3S/c13-11(14)5-9-6-12-10(15-9)4-8-2-1-3-16-7-8/h6,8H,1-5,7H2,(H,13,14)
InChIKeyMRIWEUFRTMCUSY-UHFFFAOYSA-N
XLogP1.99
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid (CID 115086422) is 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid is O=C(O)Cc1cnc(CC2CCCSC2)o1.
What is the InChIKey of 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid?
The InChIKey is MRIWEUFRTMCUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c13-11(14)5-9-6-12-10(15-9)4-8-2-1-3-16-7-8/h6,8H,1-5,7H2,(H,13,14).
What are the key properties of 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid?
2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid has a molecular weight of 241.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 115086422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).