1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene

C14H10F3NO3S — CID 164862165

IUPAC1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1c(OC(F)(F)F)cccc1SCc1ccccc1
InChIInChI=1S/C14H10F3NO3S/c15-14(16,17)21-11-7-4-8-12(13(11)18(19)20)22-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyJATUCDBORDRTJN-UHFFFAOYSA-N
MW329.30 g/mol
LogP4.79
Rot. Bonds5

About 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene

1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene (PubChem CID 164862165) has the molecular formula C14H10F3NO3S and a molecular weight of 329.30 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene
PubChem CID164862165
Molecular FormulaC14H10F3NO3S
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Name1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1c(OC(F)(F)F)cccc1SCc1ccccc1
InChIInChI=1S/C14H10F3NO3S/c15-14(16,17)21-11-7-4-8-12(13(11)18(19)20)22-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyJATUCDBORDRTJN-UHFFFAOYSA-N
XLogP4.79
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene (CID 164862165) is 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene is O=[N+]([O-])c1c(OC(F)(F)F)cccc1SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene?
The InChIKey is JATUCDBORDRTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3S/c15-14(16,17)21-11-7-4-8-12(13(11)18(19)20)22-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene?
1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene has a molecular weight of 329.30 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 164862165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).