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

C10H13NO3S — CID 115085336

IUPAC2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(CC2CCSC2)o1
InChIInChI=1S/C10H13NO3S/c12-10(13)4-8-5-11-9(14-8)3-7-1-2-15-6-7/h5,7H,1-4,6H2,(H,12,13)
InChIKeyWYGHRQAUOYRAOX-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.60
Rot. Bonds4

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

2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid (PubChem CID 115085336) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
PubChem CID115085336
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(CC2CCSC2)o1
InChIInChI=1S/C10H13NO3S/c12-10(13)4-8-5-11-9(14-8)3-7-1-2-15-6-7/h5,7H,1-4,6H2,(H,12,13)
InChIKeyWYGHRQAUOYRAOX-UHFFFAOYSA-N
XLogP1.60
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
CID 115086422
2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid
CID 115028315
2-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-oxazol-5-yl]acetic acid
CID 115085339
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107167980
3-[2-(thiolan-3-ylmethyl)-1,3-thiazol-5-yl]propanoic acid
CID 115090159
2-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]acetic acid
CID 115087051
[2-(cyclopropylmethyl)-1,3-oxazol-5-yl]methanol
CID 165442391
1-[2-[(1-ethylpiperidin-4-yl)methyl]-1,3-oxazol-5-yl]propan-2-one
CID 115085402
1-[2-(thian-4-ylmethyl)-1,3-oxazol-5-yl]ethanol
CID 115085353
4-methyl-2-(thiolan-3-ylmethyl)pyrimidine-5-carboxylic acid
CID 165445009
2-(2-pyrrolidin-2-yl-1,3-oxazol-5-yl)acetic acid
CID 115085791
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602

Frequently Asked Questions

What is the IUPAC name of 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid (CID 115085336) is 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid is O=C(O)Cc1cnc(CC2CCSC2)o1.
What is the InChIKey of 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid?
The InChIKey is WYGHRQAUOYRAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-10(13)4-8-5-11-9(14-8)3-7-1-2-15-6-7/h5,7H,1-4,6H2,(H,12,13).
What are the key properties of 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid?
2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid has a molecular weight of 227.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(thiolan-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 115085336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).