1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

C14H10F3NO3S — CID 2775523

IUPAC1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESCSc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3NO3S/c1-22-11-5-3-10(4-6-11)21-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKeyMOLUCNREGWWLAW-UHFFFAOYSA-N
MW329.30 g/mol
LogP5.13
Rot. Bonds4

About 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene

1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2775523) has the molecular formula C14H10F3NO3S and a molecular weight of 329.30 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2775523
Molecular FormulaC14H10F3NO3S
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Name1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESCSc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H10F3NO3S/c1-22-11-5-3-10(4-6-11)21-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3
InChIKeyMOLUCNREGWWLAW-UHFFFAOYSA-N
XLogP5.13
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.30
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 27295
2-Nitro-4-trifluoromethylanisole
CID 96748
1-(4-Butoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 245951
2-Nitrophenyl P-tolyl ether
CID 3377310
1-(4-Methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 2775271
Benzene, 1-trifluoromethyl-4-(3-methoxybenzyloxy)-3-nitro-
CID 578174
1-[(2-Methoxybenzyl)oxy]-2-nitro-4-(trifluoromethyl)benzene
CID 578176
2-Nitro-1-phenoxy-4-(trifluoromethyl)benzene
CID 245942
1-(2-Methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 2798248
2-Methyl-4-nitro-1-[4-(trifluoromethyl)sulphanylphenoxy]benzene
CID 13685584
4-Methyl-1-(4-methylphenoxy)-2-nitrobenzene
CID 361284
1-(4-Ethyl-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 2798985

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene (CID 2775523) is 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene is CSc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is MOLUCNREGWWLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3S/c1-22-11-5-3-10(4-6-11)21-13-7-2-9(14(15,16)17)8-12(13)18(19)20/h2-8H,1H3.
What are the key properties of 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene?
1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 329.30 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenoxy)-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2775523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).