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

C7H9NO4S — CID 61397277

IUPAC5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSCCO)on1
InChIInChI=1S/C7H9NO4S/c9-1-2-13-4-5-3-6(7(10)11)8-12-5/h3,9H,1-2,4H2,(H,10,11)
InChIKeyBXLDBQYNYATTLX-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.60
Rot. Bonds5

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

5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 61397277) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID61397277
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSCCO)on1
InChIInChI=1S/C7H9NO4S/c9-1-2-13-4-5-3-6(7(10)11)8-12-5/h3,9H,1-2,4H2,(H,10,11)
InChIKeyBXLDBQYNYATTLX-UHFFFAOYSA-N
XLogP0.60
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 66233012
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512
5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62770742
5-[(2-hydroxyethylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 103238258
5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397494
5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397383
5-(1,3-thiazol-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397335
5-(2,3,3-trifluoropropyl)-1,2-oxazole-3-carboxylic acid
CID 175566101
5-[(3-hydroxyphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 104589939
5-[[hydroxy(methyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 131122642
5-[(4-hydroxybutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 106842840
5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 11231947

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (CID 61397277) is 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSCCO)on1.
What is the InChIKey of 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is BXLDBQYNYATTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c9-1-2-13-4-5-3-6(7(10)11)8-12-5/h3,9H,1-2,4H2,(H,10,11).
What are the key properties of 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 203.22 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).