acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole

C17H25NO2S — CID 176689532

IUPACacetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole
SMILESCC.CC=O.Cc1nc(SC(C)C)oc1-c1ccccc1
InChIInChI=1S/C13H15NOS.C2H4O.C2H6/c1-9(2)16-13-14-10(3)12(15-13)11-7-5-4-6-8-11;1-2-3;1-2/h4-9H,1-3H3;2H,1H3;1-2H3
InChIKeyIWLZOJHHLXFCSL-UHFFFAOYSA-N
MW307.46 g/mol
LogP5.38
Rot. Bonds3

About acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole

acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole (PubChem CID 176689532) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole.

Molecular Properties

Compound Nameacetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole
PubChem CID176689532
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameacetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole
SMILESCC.CC=O.Cc1nc(SC(C)C)oc1-c1ccccc1
InChIInChI=1S/C13H15NOS.C2H4O.C2H6/c1-9(2)16-13-14-10(3)12(15-13)11-7-5-4-6-8-11;1-2-3;1-2/h4-9H,1-3H3;2H,1H3;1-2H3
InChIKeyIWLZOJHHLXFCSL-UHFFFAOYSA-N
XLogP5.38
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methyl-5-phenyl-1,3-oxazole
CID 105499980
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266243
2-[[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54419218
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 55640345
2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoic acid
CID 22764945
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7266233
2-[[5-(2-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]sulfanyl]propanoic acid
CID 54479125
4-(2-methylpropyl)-5-phenyl-1,3-oxazole-2-carbaldehyde
CID 174258977
(2R)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378056
(2S)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2378053
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 7266259
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-1,3-oxazol-2-yl]sulfanylmethanamine
CID 143576012

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole?
The IUPAC name of acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole (CID 176689532) is acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole.
What is the SMILES notation for acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole?
The canonical SMILES for acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole is CC.CC=O.Cc1nc(SC(C)C)oc1-c1ccccc1.
What is the InChIKey of acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole?
The InChIKey is IWLZOJHHLXFCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS.C2H4O.C2H6/c1-9(2)16-13-14-10(3)12(15-13)11-7-5-4-6-8-11;1-2-3;1-2/h4-9H,1-3H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole?
acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole has a molecular weight of 307.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;4-methyl-5-phenyl-2-propan-2-ylsulfanyl-1,3-oxazole is sourced from PubChem (CID 176689532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).