S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate

C12H11NO2S — CID 2744556

IUPACS-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate
SMILESCc1ccc(SC(=O)c2cc(C)on2)cc1
InChIInChI=1S/C12H11NO2S/c1-8-3-5-10(6-4-8)16-12(14)11-7-9(2)15-13-11/h3-7H,1-2H3
InChIKeyRMXYXKJDZCFPQL-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.22
Rot. Bonds2

About S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate

S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate (PubChem CID 2744556) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate
PubChem CID2744556
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC NameS-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate
SMILESCc1ccc(SC(=O)c2cc(C)on2)cc1
InChIInChI=1S/C12H11NO2S/c1-8-3-5-10(6-4-8)16-12(14)11-7-9(2)15-13-11/h3-7H,1-2H3
InChIKeyRMXYXKJDZCFPQL-UHFFFAOYSA-N
XLogP3.22
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Isoxazolecarboxamide, N-hydroxy-5-[[(4-methylphenyl)sulfinyl]methyl]-
CID 11242956
3,5-Dimethyl-4-{[(4-methylphenyl)sulfonyl]methyl}isoxazole
CID 4685085
ethyl 5-[(E)-2-(2-methylsulfanylphenyl)vinyl]isoxazole-3-carboxylate
CID 44480182
N3-[1-methyl-1-(4-methylphenyl)-1-oxo-lambda~6~-sulfanylidene]-5-methylisoxazole-3-carboxamide
CID 2822317
N-hydroxy-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxamide
CID 11197928
N-hydroxy-5-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxamide
CID 11197929
N-hydroxy-5-[(4-methylphenyl)sulfonylmethyl]-1,2-oxazole-3-carboxamide
CID 11231744
3-Isoxazolecarboxamide, N-hydroxy-5-[[(4-methylphenyl)thio]methyl]-
CID 11288532
N-hydroxy-5-[(2-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxamide
CID 44395777
N-hydroxy-5-[(2,4,6-trimethylphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxamide
CID 11335323
3-Methyl-5-styryl-isoxazole
CID 12292503
Cyto11B9
CID 2746178

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate?
The IUPAC name of S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate (CID 2744556) is S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate?
The canonical SMILES for S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate is Cc1ccc(SC(=O)c2cc(C)on2)cc1.
What is the InChIKey of S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate?
The InChIKey is RMXYXKJDZCFPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-3-5-10(6-4-8)16-12(14)11-7-9(2)15-13-11/h3-7H,1-2H3.
What are the key properties of S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate?
S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate has a molecular weight of 233.29 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 5-methyl-1,2-oxazole-3-carbothioate is sourced from PubChem (CID 2744556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).