2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one

C13H13NO2S — CID 103520167

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1coc(SC(C)C(=O)c2ccccc2)n1
InChIInChI=1S/C13H13NO2S/c1-9-8-16-13(14-9)17-10(2)12(15)11-6-4-3-5-7-11/h3-8,10H,1-2H3
InChIKeyWAWGGRXGMCGOMQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.35
Rot. Bonds4

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one (PubChem CID 103520167) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
PubChem CID103520167
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
SMILESCc1coc(SC(C)C(=O)c2ccccc2)n1
InChIInChI=1S/C13H13NO2S/c1-9-8-16-13(14-9)17-10(2)12(15)11-6-4-3-5-7-11/h3-8,10H,1-2H3
InChIKeyWAWGGRXGMCGOMQ-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 129175068
(E)-1-(4-fluorophenyl)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]prop-2-en-1-one
CID 129175087
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 9457338
1-(2,5-Difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 53587719
(2S)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 95307635
(2R)-1-(2,5-difluorophenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 95307636
1-(2,4-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520139
1-(2,5-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520140
1-(3-Fluoro-4-methoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520159
1-(2,4-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 103520176
1-(2-Fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520225
1-(3,4-Difluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-1-one
CID 103520241

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one (CID 103520167) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one is Cc1coc(SC(C)C(=O)c2ccccc2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
The InChIKey is WAWGGRXGMCGOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-8-16-13(14-9)17-10(2)12(15)11-6-4-3-5-7-11/h3-8,10H,1-2H3.
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one has a molecular weight of 247.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 103520167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).