3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid

C14H15NO3S — CID 66138932

IUPAC3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1coc(-c2ccccc2)n1
InChIInChI=1S/C14H15NO3S/c1-10(7-13(16)17)19-9-12-8-18-14(15-12)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,16,17)
InChIKeyLHVFMGUMMWJEFI-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.44
Rot. Bonds6

About 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid

3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid (PubChem CID 66138932) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
PubChem CID66138932
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1coc(-c2ccccc2)n1
InChIInChI=1S/C14H15NO3S/c1-10(7-13(16)17)19-9-12-8-18-14(15-12)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,16,17)
InChIKeyLHVFMGUMMWJEFI-UHFFFAOYSA-N
XLogP3.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine
CID 66227894
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225340
2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 81223346
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
CID 119198322
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-phenylpropanamide
CID 42951264
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648
N-(1-phenylethyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51261759
2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propan-1-amine
CID 66224733
N-(5-methylhexan-2-yl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 42886686

Frequently Asked Questions

What is the IUPAC name of 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid (CID 66138932) is 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1coc(-c2ccccc2)n1.
What is the InChIKey of 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid?
The InChIKey is LHVFMGUMMWJEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10(7-13(16)17)19-9-12-8-18-14(15-12)11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,16,17).
What are the key properties of 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid?
3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66138932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).