2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene

C11H6F3NO2S2 — CID 2819653

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1cccs1
InChIInChI=1S/C11H6F3NO2S2/c12-11(13,14)7-3-4-9(8(6-7)15(16)17)19-10-2-1-5-18-10/h1-6H
InChIKeyZLMRATXJZACFLY-UHFFFAOYSA-N
MW305.30 g/mol
LogP4.83
Rot. Bonds3

About 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene (PubChem CID 2819653) has the molecular formula C11H6F3NO2S2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene
PubChem CID2819653
Molecular FormulaC11H6F3NO2S2
Molecular Weight305.30 g/mol
Exact Mass304.98
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1cccs1
InChIInChI=1S/C11H6F3NO2S2/c12-11(13,14)7-3-4-9(8(6-7)15(16)17)19-10-2-1-5-18-10/h1-6H
InChIKeyZLMRATXJZACFLY-UHFFFAOYSA-N
XLogP4.83
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 54.83
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 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene (CID 2819653) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1cccs1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene?
The InChIKey is ZLMRATXJZACFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2S2/c12-11(13,14)7-3-4-9(8(6-7)15(16)17)19-10-2-1-5-18-10/h1-6H.
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene has a molecular weight of 305.30 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylthiophene is sourced from PubChem (CID 2819653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).