2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole

C11H9FN2O3S — CID 106921284

IUPAC2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C11H9FN2O3S/c1-7-5-17-11(13-7)18-6-8-2-3-10(14(15)16)9(12)4-8/h2-5H,6H2,1H3
InChIKeyFYFRQDNKNONQSM-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.32
Rot. Bonds4

About 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole

2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (PubChem CID 106921284) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
PubChem CID106921284
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C11H9FN2O3S/c1-7-5-17-11(13-7)18-6-8-2-3-10(14(15)16)9(12)4-8/h2-5H,6H2,1H3
InChIKeyFYFRQDNKNONQSM-UHFFFAOYSA-N
XLogP3.32
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921271
2-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106921294
5-Fluoro-4-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921571
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921977
2-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921978
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921979
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106921988
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922065
4-[(4-Methyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
CID 106922084
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]aniline
CID 106922103
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoroaniline
CID 106922180
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-3-fluoroaniline
CID 106922254

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (CID 106921284) is 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is Cc1coc(SCc2ccc([N+](=O)[O-])c(F)c2)n1.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The InChIKey is FYFRQDNKNONQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c1-7-5-17-11(13-7)18-6-8-2-3-10(14(15)16)9(12)4-8/h2-5H,6H2,1H3.
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole has a molecular weight of 268.27 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 106921284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).