5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole

C12H13NO2S — CID 143797490

IUPAC5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole
SMILESCSOCc1cc(-c2cccc(C)c2)on1
InChIInChI=1S/C12H13NO2S/c1-9-4-3-5-10(6-9)12-7-11(13-15-12)8-14-16-2/h3-7H,8H2,1-2H3
InChIKeyLVSLXFOPMIAEKT-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.44
Rot. Bonds4

About 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole

5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole (PubChem CID 143797490) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole
PubChem CID143797490
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole
SMILESCSOCc1cc(-c2cccc(C)c2)on1
InChIInChI=1S/C12H13NO2S/c1-9-4-3-5-10(6-9)12-7-11(13-15-12)8-14-16-2/h3-7H,8H2,1-2H3
InChIKeyLVSLXFOPMIAEKT-UHFFFAOYSA-N
XLogP3.44
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;3-methyl-5-(3-methylphenyl)-1,2-oxazole
CID 176993673
3-(1,1-difluoropropoxymethyl)-5-phenyl-1,2-oxazole
CID 90125012
5-(3-methylphenyl)-3-pyridin-3-yl-1,2-oxazole
CID 44546226
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine;hydrochloride
CID 50998515
5-(3-chlorophenyl)-3-ethyl-1,2-oxazole
CID 143435495
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-(3-methylphenoxy)acetate
CID 16869988
N-[2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]ethyl]-3-methylbenzamide
CID 110314788
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl 2-methylbenzoate
CID 16869792
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl (Z)-3-phenylprop-2-enoate
CID 16869469
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9345632
[5-(3-iodophenyl)-1,2-oxazol-3-yl]methanol
CID 59007683
N,N-dicyclohexyl-5-(3-methylphenyl)-1,2-oxazole-3-carboxamide
CID 57339499

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole?
The IUPAC name of 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole (CID 143797490) is 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole.
What is the SMILES notation for 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole?
The canonical SMILES for 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole is CSOCc1cc(-c2cccc(C)c2)on1.
What is the InChIKey of 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole?
The InChIKey is LVSLXFOPMIAEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9-4-3-5-10(6-9)12-7-11(13-15-12)8-14-16-2/h3-7H,8H2,1-2H3.
What are the key properties of 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole?
5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole has a molecular weight of 235.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-3-(methylsulfanyloxymethyl)-1,2-oxazole is sourced from PubChem (CID 143797490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).