1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone

C13H8F3NO3S2 — CID 46932050

IUPAC1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C13H8F3NO3S2/c1-7(18)11-6-10(17(19)20)12(22-11)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3
InChIKeyQRJJUMXCHVBEPH-UHFFFAOYSA-N
MW347.34 g/mol
LogP5.03
Rot. Bonds4

About 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone

1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone (PubChem CID 46932050) has the molecular formula C13H8F3NO3S2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone
PubChem CID46932050
Molecular FormulaC13H8F3NO3S2
Molecular Weight347.34 g/mol
Exact Mass346.99
IUPAC Name1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C13H8F3NO3S2/c1-7(18)11-6-10(17(19)20)12(22-11)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3
InChIKeyQRJJUMXCHVBEPH-UHFFFAOYSA-N
XLogP5.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone?
The IUPAC name of 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone (CID 46932050) is 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone?
The InChIKey is QRJJUMXCHVBEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO3S2/c1-7(18)11-6-10(17(19)20)12(22-11)21-9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3.
What are the key properties of 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone?
1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone has a molecular weight of 347.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]ethanone is sourced from PubChem (CID 46932050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).