2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde

C11H9NO2S — CID 106926334

IUPAC2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
SMILESCc1cc(Sc2ncco2)ccc1C=O
InChIInChI=1S/C11H9NO2S/c1-8-6-10(3-2-9(8)7-13)15-11-12-4-5-14-11/h2-7H,1H3
InChIKeyUHLGFKWVJVWQRF-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.95
Rot. Bonds3

About 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde

2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde (PubChem CID 106926334) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
PubChem CID106926334
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
SMILESCc1cc(Sc2ncco2)ccc1C=O
InChIInChI=1S/C11H9NO2S/c1-8-6-10(3-2-9(8)7-13)15-11-12-4-5-14-11/h2-7H,1H3
InChIKeyUHLGFKWVJVWQRF-UHFFFAOYSA-N
XLogP2.95
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.95
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

4-(1,3-oxazol-2-ylsulfanyl)-2-(trifluoromethyl)benzaldehyde
CID 106926357
2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926336
2-methyl-4-(4-methylphenyl)sulfanylbenzaldehyde
CID 55238574
4-(1H-imidazol-2-ylsulfanyl)-2-methylbenzaldehyde
CID 107782964
5-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 106921080
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348
2-methyl-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 63802057
2-amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile
CID 106921446
[2-chloro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]methanamine
CID 106923671
N-methyl-1-[4-(1,3-oxazol-2-ylsulfanyl)phenyl]methanamine
CID 106926421
3-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzoic acid
CID 106921121
5-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carbonitrile
CID 106922375

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde?
The IUPAC name of 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde (CID 106926334) is 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde?
The canonical SMILES for 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde is Cc1cc(Sc2ncco2)ccc1C=O.
What is the InChIKey of 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde?
The InChIKey is UHLGFKWVJVWQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c1-8-6-10(3-2-9(8)7-13)15-11-12-4-5-14-11/h2-7H,1H3.
What are the key properties of 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde?
2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde has a molecular weight of 219.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3-oxazol-2-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 106926334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).