1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone

C13H13NO2S — CID 106923942

IUPAC1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSc2ncco2)cc1C
InChIInChI=1S/C13H13NO2S/c1-9-3-4-11(7-10(9)2)12(15)8-17-13-14-5-6-16-13/h3-7H,8H2,1-2H3
InChIKeyAULMAQPLPRCDIZ-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.27
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone

1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone (PubChem CID 106923942) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
PubChem CID106923942
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSc2ncco2)cc1C
InChIInChI=1S/C13H13NO2S/c1-9-3-4-11(7-10(9)2)12(15)8-17-13-14-5-6-16-13/h3-7H,8H2,1-2H3
InChIKeyAULMAQPLPRCDIZ-UHFFFAOYSA-N
XLogP3.27
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923946
1-(3-fluoro-4-methoxyphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106923949
2-(1,3-oxazol-2-ylsulfanyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 106924031
1-(3-chlorophenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone
CID 106924013
1-(3,4-dimethylphenyl)-2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6413385
1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 1147151
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 23854750
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 39606908
3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921121
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 1172988
1-(3,4-dimethylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 38924205
2-[[4-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 3217148

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone (CID 106923942) is 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone is Cc1ccc(C(=O)CSc2ncco2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone?
The InChIKey is AULMAQPLPRCDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-3-4-11(7-10(9)2)12(15)8-17-13-14-5-6-16-13/h3-7H,8H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone?
1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone has a molecular weight of 247.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(1,3-oxazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 106923942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).