3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole

C14H16N2O4S — CID 47084862

IUPAC3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O4S/c1-10-14(11(2)20-15-10)9-21-8-7-19-13-5-3-12(4-6-13)16(17)18/h3-6H,7-9H2,1-2H3
InChIKeyWPPHBZWZCOAWHI-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.51
Rot. Bonds7

About 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole (PubChem CID 47084862) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole
PubChem CID47084862
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O4S/c1-10-14(11(2)20-15-10)9-21-8-7-19-13-5-3-12(4-6-13)16(17)18/h3-6H,7-9H2,1-2H3
InChIKeyWPPHBZWZCOAWHI-UHFFFAOYSA-N
XLogP3.51
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 84603511
4-[3-(4-methoxyphenoxy)propylsulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 78812277
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (4-nitrophenyl) carbonate
CID 67423101
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 7965685
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 112807886
trimethoxy-[3-(4-nitrophenoxy)propyl]silane
CID 70700788
(4-nitrophenyl)-[4-(3-trimethoxysilylpropoxy)phenyl]diazene
CID 86173257

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole (CID 47084862) is 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole is Cc1noc(C)c1CSCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole?
The InChIKey is WPPHBZWZCOAWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-10-14(11(2)20-15-10)9-21-8-7-19-13-5-3-12(4-6-13)16(17)18/h3-6H,7-9H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole has a molecular weight of 308.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(4-nitrophenoxy)ethylsulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 47084862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).