5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole

C13H15NOS — CID 78848426

IUPAC5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
SMILESCc1cccc(CSCc2cc(C)on2)c1
InChIInChI=1S/C13H15NOS/c1-10-4-3-5-12(6-10)8-16-9-13-7-11(2)15-14-13/h3-7H,8-9H2,1-2H3
InChIKeyROFFAZLGLBOBRK-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.72
Rot. Bonds4

About 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole

5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole (PubChem CID 78848426) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
PubChem CID78848426
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
SMILESCc1cccc(CSCc2cc(C)on2)c1
InChIInChI=1S/C13H15NOS/c1-10-4-3-5-12(6-10)8-16-9-13-7-11(2)15-14-13/h3-7H,8-9H2,1-2H3
InChIKeyROFFAZLGLBOBRK-UHFFFAOYSA-N
XLogP3.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-[(4-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78848421
5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 104809988
5-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62770742
[5-[(3-methylphenyl)methylsulfanylmethyl]pyrazin-2-yl]hydrazine
CID 103062082
2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole
CID 79770670
5-methyl-3-(2-pyridin-2-ylethylsulfanylmethyl)-1,2-oxazole
CID 78860958
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
CID 63703401
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134396
[2-fluoro-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 107880544
2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 62770937
[4-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 55113124

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole (CID 78848426) is 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole is Cc1cccc(CSCc2cc(C)on2)c1.
What is the InChIKey of 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole?
The InChIKey is ROFFAZLGLBOBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-10-4-3-5-12(6-10)8-16-9-13-7-11(2)15-14-13/h3-7H,8-9H2,1-2H3.
What are the key properties of 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole?
5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole has a molecular weight of 233.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 78848426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).