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

C14H10F3NO2S — CID 1485574

IUPAC2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1SCc1ccccc1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)11-6-7-12(18(19)20)13(8-11)21-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyQYRMFJQGYQLBIT-UHFFFAOYSA-N
MW313.30 g/mol
LogP4.91
Rot. Bonds4

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

2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene (PubChem CID 1485574) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene
PubChem CID1485574
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1SCc1ccccc1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)11-6-7-12(18(19)20)13(8-11)21-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyQYRMFJQGYQLBIT-UHFFFAOYSA-N
XLogP4.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 54.91
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

2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylaniline
CID 345425
1-Nitro-4-[(phenylsulfonyl)methyl]benzene
CID 363891
2-[(2-Nitro-1-phenylethyl)thio]aniline
CID 2732206
Benzene, 1-[(4-methylphenyl)sulfinyl]-2-nitro-
CID 364238
alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
2-Nitrophenyl 4-methylphenyl sulfide
CID 361290
Benzene, 2,4-dinitro-1-[(phenylmethyl)thio]-
CID 81799
(4-((Benzylsulfinyl)methyl)phenyl)(hydroxy)azane oxide
CID 275689
1,3-Dinitro-2-phenylthio-5-(trifluoromethyl)benzene
CID 3403214
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
1-[(Benzylsulfanyl)methyl]-4-nitrobenzene
CID 265418
Hydroxy(2-(phenylsulfonyl)-5-(trifluoromethyl)phenyl)azane oxide
CID 236551

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene (CID 1485574) is 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(C(F)(F)F)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene?
The InChIKey is QYRMFJQGYQLBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)11-6-7-12(18(19)20)13(8-11)21-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene?
2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene has a molecular weight of 313.30 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 1485574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).