2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene

C12H5F4NO2S2 — CID 102330656

IUPAC2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
SMILESO=[N+]([O-])c1ccc(/C(F)=C(F)/C(F)=C(\F)c2cccs2)s1
InChIInChI=1S/C12H5F4NO2S2/c13-9(6-2-1-5-20-6)11(15)12(16)10(14)7-3-4-8(21-7)17(18)19/h1-5H/b11-9+,12-10+
InChIKeyPLUYPTUDXMAGHS-WGDLNXRISA-N
MW335.30 g/mol
LogP5.63
Rot. Bonds4

About 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene

2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene (PubChem CID 102330656) has the molecular formula C12H5F4NO2S2 and a molecular weight of 335.30 g/mol. Its IUPAC name is 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene.

Molecular Properties

Compound Name2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
PubChem CID102330656
Molecular FormulaC12H5F4NO2S2
Molecular Weight335.30 g/mol
Exact Mass334.97
IUPAC Name2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
SMILESO=[N+]([O-])c1ccc(/C(F)=C(F)/C(F)=C(\F)c2cccs2)s1
InChIInChI=1S/C12H5F4NO2S2/c13-9(6-2-1-5-20-6)11(15)12(16)10(14)7-3-4-8(21-7)17(18)19/h1-5H/b11-9+,12-10+
InChIKeyPLUYPTUDXMAGHS-WGDLNXRISA-N
XLogP5.63
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.30
LogP ≤ 55.63
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-nitrothiophene
CID 13949280
2-(5-Nitro-2-thienyl)-5-(2-thienyl)thiophene
CID 454750
2-Nitrothieno[3,2-b]thiophene
CID 59015268
5-Nitro-2,2'-bithiophene
CID 12515477
2-Ethyl-5-nitrothiophene
CID 13742234
2-(1-Fluoroethenyl)-5-nitrothiophene
CID 156524733
2-Propenenitrile, (E)-, mixt. with (Z)-3-(5-nitro-2-thienyl)-2-propenenitrile
CID 54607727
5-(Methylthio)-5'-nitro-2,2'-bithiophene
CID 10355118
5'-Nitro-5-methyl-2,2'-bithiophene
CID 12515487
2-Nitro-3-thiophen-2-ylthiophene
CID 13354809
Bis-(5-nitro-2-thienyl)methane
CID 129809557
2-[(E)-1,2-difluoro-2-(5-nitrothiophen-2-yl)ethenyl]-5-nitrothiophene
CID 10615473

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene?
The IUPAC name of 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene (CID 102330656) is 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene.
What is the SMILES notation for 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene?
The canonical SMILES for 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene is O=[N+]([O-])c1ccc(/C(F)=C(F)/C(F)=C(\F)c2cccs2)s1.
What is the InChIKey of 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene?
The InChIKey is PLUYPTUDXMAGHS-WGDLNXRISA-N. The full InChI is InChI=1S/C12H5F4NO2S2/c13-9(6-2-1-5-20-6)11(15)12(16)10(14)7-3-4-8(21-7)17(18)19/h1-5H/b11-9+,12-10+.
What are the key properties of 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene?
2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene has a molecular weight of 335.30 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[(1E,3E)-1,2,3,4-tetrafluoro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene is sourced from PubChem (CID 102330656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).