2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene

C14H10F3NO2S — CID 134093629

IUPAC2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
SMILESCSc1cc([N+](=O)[O-])ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10F3NO2S/c1-21-13-8-11(18(19)20)6-7-12(13)9-2-4-10(5-3-9)14(15,16)17/h2-8H,1H3
InChIKeyLGLLUIZBVWOVBI-UHFFFAOYSA-N
MW313.30 g/mol
LogP5.00
Rot. Bonds3

About 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene

2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 134093629) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
PubChem CID134093629
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
SMILESCSc1cc([N+](=O)[O-])ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10F3NO2S/c1-21-13-8-11(18(19)20)6-7-12(13)9-2-4-10(5-3-9)14(15,16)17/h2-8H,1H3
InChIKeyLGLLUIZBVWOVBI-UHFFFAOYSA-N
XLogP5.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.30
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630374
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132
2-(4-fluorophenyl)-1-[2-(4-fluorophenyl)-4-nitrophenyl]sulfanyl-4-nitrobenzene
CID 87955894
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
2-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)isoindole-1,3-dione
CID 21433196
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene (CID 134093629) is 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene is CSc1cc([N+](=O)[O-])ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is LGLLUIZBVWOVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c1-21-13-8-11(18(19)20)6-7-12(13)9-2-4-10(5-3-9)14(15,16)17/h2-8H,1H3.
What are the key properties of 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene?
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 313.30 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 134093629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).