5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

C12H11NO3S — CID 61397512

IUPAC5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSCc2ccccc2)on1
InChIInChI=1S/C12H11NO3S/c14-12(15)11-6-10(16-13-11)8-17-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,15)
InChIKeyGWNUUYCZFDZOBL-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.81
Rot. Bonds5

About 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 61397512) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID61397512
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSCc2ccccc2)on1
InChIInChI=1S/C12H11NO3S/c14-12(15)11-6-10(16-13-11)8-17-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,15)
InChIKeyGWNUUYCZFDZOBL-UHFFFAOYSA-N
XLogP2.81
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62770742
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63581894
5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397277
5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397383
5-(benzylsulfanylmethyl)-N-(oxolan-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 90326219
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
5-[(3-hydroxyphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 104589939
5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397494
5-[(4-phenylphenyl)methoxymethyl]-1,2-oxazole-3-carboxylic acid
CID 118536656
5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397490
5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 11231947
5-[(3-methoxyphenyl)methyl]-1,2-oxazole-3-carboxylic acid;hydrochloride
CID 70512473

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (CID 61397512) is 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSCc2ccccc2)on1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is GWNUUYCZFDZOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-12(15)11-6-10(16-13-11)8-17-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,15).
What are the key properties of 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 249.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).