2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene

C14H9F3N2O5S — CID 2799040

IUPAC2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCSc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9F3N2O5S/c1-25-10-4-2-9(3-5-10)24-13-11(18(20)21)6-8(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
InChIKeyHKXPWGSNAGHEPR-UHFFFAOYSA-N
MW374.30 g/mol
LogP5.04
Rot. Bonds5

About 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene

2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 2799040) has the molecular formula C14H9F3N2O5S and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID2799040
Molecular FormulaC14H9F3N2O5S
Molecular Weight374.30 g/mol
Exact Mass374.02
IUPAC Name2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESCSc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9F3N2O5S/c1-25-10-4-2-9(3-5-10)24-13-11(18(20)21)6-8(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3
InChIKeyHKXPWGSNAGHEPR-UHFFFAOYSA-N
XLogP5.04
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.30
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene (CID 2799040) is 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene is CSc1ccc(Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is HKXPWGSNAGHEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5S/c1-25-10-4-2-9(3-5-10)24-13-11(18(20)21)6-8(14(15,16)17)7-12(13)19(22)23/h2-7H,1H3.
What are the key properties of 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene?
2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 374.30 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenoxy)-1,3-dinitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 2799040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).