5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid

C13H13NO3S — CID 62770742

IUPAC5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cccc(CSCc2cc(C(=O)O)no2)c1
InChIInChI=1S/C13H13NO3S/c1-9-3-2-4-10(5-9)7-18-8-11-6-12(13(15)16)14-17-11/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyNXQBBVWBOIJEGG-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.11
Rot. Bonds5

About 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid

5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 62770742) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID62770742
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1cccc(CSCc2cc(C(=O)O)no2)c1
InChIInChI=1S/C13H13NO3S/c1-9-3-2-4-10(5-9)7-18-8-11-6-12(13(15)16)14-17-11/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyNXQBBVWBOIJEGG-UHFFFAOYSA-N
XLogP3.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512
3-methyl-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxylic acid
CID 55112831
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78848426
5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580705
3-[(3-methylphenyl)methylsulfanylmethyl]pyridine-2-carboxylic acid
CID 63098284
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
5-[(3-hydroxyphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 104589939
[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 55113124
N-[(4-methylphenyl)methyl]-5-[(3-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 3432253
5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397383
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 62770742) is 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid is Cc1cccc(CSCc2cc(C(=O)O)no2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is NXQBBVWBOIJEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9-3-2-4-10(5-9)7-18-8-11-6-12(13(15)16)14-17-11/h2-6H,7-8H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 62770742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).