3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline

C13H16N2O2S — CID 79143772

IUPAC3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
SMILESCOCc1cc(CSc2cccc(N)c2C)no1
InChIInChI=1S/C13H16N2O2S/c1-9-12(14)4-3-5-13(9)18-8-10-6-11(7-16-2)17-15-10/h3-6H,7-8,14H2,1-2H3
InChIKeyQQJNUNKFHZRXNU-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.00
Rot. Bonds5

About 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline

3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline (PubChem CID 79143772) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
PubChem CID79143772
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline
SMILESCOCc1cc(CSc2cccc(N)c2C)no1
InChIInChI=1S/C13H16N2O2S/c1-9-12(14)4-3-5-13(9)18-8-10-6-11(7-16-2)17-15-10/h3-6H,7-8,14H2,1-2H3
InChIKeyQQJNUNKFHZRXNU-UHFFFAOYSA-N
XLogP3.00
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline?
The IUPAC name of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline (CID 79143772) is 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline.
What is the SMILES notation for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline?
The canonical SMILES for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline is COCc1cc(CSc2cccc(N)c2C)no1.
What is the InChIKey of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline?
The InChIKey is QQJNUNKFHZRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-12(14)4-3-5-13(9)18-8-10-6-11(7-16-2)17-15-10/h3-6H,7-8,14H2,1-2H3.
What are the key properties of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline?
3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline has a molecular weight of 264.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylaniline is sourced from PubChem (CID 79143772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).