5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid

C9H11NO3S — CID 134390263

IUPAC5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid
SMILESCS/C=C(\C)Cc1cc(C(=O)O)no1
InChIInChI=1S/C9H11NO3S/c1-6(5-14-2)3-7-4-8(9(11)12)10-13-7/h4-5H,3H2,1-2H3,(H,11,12)/b6-5+
InChIKeyVGQUSQMUMVGRMD-AATRIKPKSA-N
MW213.26 g/mol
LogP2.18
Rot. Bonds4

About 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid

5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 134390263) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid
PubChem CID134390263
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid
SMILESCS/C=C(\C)Cc1cc(C(=O)O)no1
InChIInChI=1S/C9H11NO3S/c1-6(5-14-2)3-7-4-8(9(11)12)10-13-7/h4-5H,3H2,1-2H3,(H,11,12)/b6-5+
InChIKeyVGQUSQMUMVGRMD-AATRIKPKSA-N
XLogP2.18
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxypropyl)-1,2-oxazole-3-carboxylic acid
CID 123347275
5-[[hydroxy(methyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 131122642
5-methylsulfanyl-1,2-oxazole-3-carboxylic acid
CID 83851790
5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 66233012
5-(propoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 61397567
5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397277
5-(3-bromopropyl)-1,2-oxazole-3-carboxylic acid
CID 90326182
5-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103246275
5-(1-phenylethoxymethyl)-1,2-oxazole-3-carboxylic acid
CID 61397458
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103264279
5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 55117077
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid (CID 134390263) is 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid is CS/C=C(\C)Cc1cc(C(=O)O)no1.
What is the InChIKey of 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is VGQUSQMUMVGRMD-AATRIKPKSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6(5-14-2)3-7-4-8(9(11)12)10-13-7/h4-5H,3H2,1-2H3,(H,11,12)/b6-5+.
What are the key properties of 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid?
5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 134390263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).