2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene

C12H8F3NO2S2 — CID 2820488

IUPAC2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1SCc1cccs1
InChIInChI=1S/C12H8F3NO2S2/c13-12(14,15)8-3-4-11(10(6-8)16(17)18)20-7-9-2-1-5-19-9/h1-6H,7H2
InChIKeyBKMBYAIILUZQCL-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.97
Rot. Bonds4

About 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene

2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene (PubChem CID 2820488) has the molecular formula C12H8F3NO2S2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene.

Molecular Properties

Compound Name2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene
PubChem CID2820488
Molecular FormulaC12H8F3NO2S2
Molecular Weight319.33 g/mol
Exact Mass318.99
IUPAC Name2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1SCc1cccs1
InChIInChI=1S/C12H8F3NO2S2/c13-12(14,15)8-3-4-11(10(6-8)16(17)18)20-7-9-2-1-5-19-9/h1-6H,7H2
InChIKeyBKMBYAIILUZQCL-UHFFFAOYSA-N
XLogP4.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.97
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]sulfanylmethyl]thiophene?
The IUPAC name of 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene (CID 2820488) is 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene.
What is the SMILES notation for 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene?
The canonical SMILES for 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCc1cccs1.
What is the InChIKey of 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene?
The InChIKey is BKMBYAIILUZQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S2/c13-12(14,15)8-3-4-11(10(6-8)16(17)18)20-7-9-2-1-5-19-9/h1-6H,7H2.
What are the key properties of 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene?
2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]thiophene has a molecular weight of 319.33 g/mol, XLogP of 4.97, 4 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]sulfanylmethyl]thiophene is sourced from PubChem (CID 2820488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).