2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene

C14H10F3NO3S — CID 162716125

IUPAC2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene
SMILESCc1cc([N+](=O)[O-])ccc1Sc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10F3NO3S/c1-9-8-10(18(19)20)2-7-13(9)22-12-5-3-11(4-6-12)21-14(15,16)17/h2-8H,1H3
InChIKeyPUFURUHEWNKASI-UHFFFAOYSA-N
MW329.30 g/mol
LogP4.95
Rot. Bonds4

About 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene

2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene (PubChem CID 162716125) has the molecular formula C14H10F3NO3S and a molecular weight of 329.30 g/mol. Its IUPAC name is 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene
PubChem CID162716125
Molecular FormulaC14H10F3NO3S
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Name2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene
SMILESCc1cc([N+](=O)[O-])ccc1Sc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10F3NO3S/c1-9-8-10(18(19)20)2-7-13(9)22-12-5-3-11(4-6-12)21-14(15,16)17/h2-8H,1H3
InChIKeyPUFURUHEWNKASI-UHFFFAOYSA-N
XLogP4.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 54.95
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

2-(4-Methoxyphenyl)sulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589120
2-Methyl-4-nitro-1-[4-(trifluoromethyl)sulphanylphenoxy]benzene
CID 13685584
4-(4-Methoxy-phenylsulfanyl)-nitrobenzene
CID 12692632
4-[4-(Methylthio)phenoxy]-3-nitrobenzotrifluoride
CID 2775523
1-(2,5-Dimethoxyphenyl)sulfanyl-2-nitro-4-(trifluoromethyl)benzene
CID 2804217
(4-Methoxy-2-nitrophenyl)(4-methylphenyl) sulfide
CID 597864
2-Methyl-4-nitro-1-[4-(trifluoromethylsulfinyl)phenoxy]benzene
CID 178326264
1-Methoxy-4-[[(4-nitrophenyl)methyl]sulfonyl]benzene
CID 13704917
2-Nitro-4-(trifluoromethyl)-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene
CID 2800893
1-[4-(Methylsulfinyl)phenoxy]-2-nitro-4-(trifluoromethyl)benzene
CID 2821391
2-Fluoro-4-(4'-methoxybenzylmercapto)nitrobenzene
CID 18333609
4-Fluoro-2-(4'-methoxybenzylmercapto)nitrobenzene
CID 18333614

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene?
The IUPAC name of 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene (CID 162716125) is 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene.
What is the SMILES notation for 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene?
The canonical SMILES for 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene is Cc1cc([N+](=O)[O-])ccc1Sc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene?
The InChIKey is PUFURUHEWNKASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3S/c1-9-8-10(18(19)20)2-7-13(9)22-12-5-3-11(4-6-12)21-14(15,16)17/h2-8H,1H3.
What are the key properties of 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene?
2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene has a molecular weight of 329.30 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]sulfanylbenzene is sourced from PubChem (CID 162716125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).