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

C12H11NO2S — CID 86241814

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone
SMILESCc1coc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C12H11NO2S/c1-9-7-15-12(13-9)16-8-11(14)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyFFAOAPBVQNLBAE-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.96
Rot. Bonds4

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

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone (PubChem CID 86241814) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone
PubChem CID86241814
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone
SMILESCc1coc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C12H11NO2S/c1-9-7-15-12(13-9)16-8-11(14)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyFFAOAPBVQNLBAE-UHFFFAOYSA-N
XLogP2.96
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.96
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-phenylethanone?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone (CID 86241814) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone is Cc1coc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone?
The InChIKey is FFAOAPBVQNLBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-9-7-15-12(13-9)16-8-11(14)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylethanone has a molecular weight of 233.29 g/mol, XLogP of 2.96, 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-phenylethanone is sourced from PubChem (CID 86241814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).