3,4-dihexyl-2,5-dinitrothiophene

C16H26N2O4S — CID 141484131

IUPAC3,4-dihexyl-2,5-dinitrothiophene
SMILESCCCCCCc1c([N+](=O)[O-])sc([N+](=O)[O-])c1CCCCCC
InChIInChI=1S/C16H26N2O4S/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)16(18(21)22)23-15(13)17(19)20/h3-12H2,1-2H3
InChIKeyZTJHRGKFNTVFMC-UHFFFAOYSA-N
MW342.46 g/mol
LogP5.81
Rot. Bonds12

About 3,4-dihexyl-2,5-dinitrothiophene

3,4-dihexyl-2,5-dinitrothiophene (PubChem CID 141484131) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 3,4-dihexyl-2,5-dinitrothiophene.

Molecular Properties

Compound Name3,4-dihexyl-2,5-dinitrothiophene
PubChem CID141484131
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name3,4-dihexyl-2,5-dinitrothiophene
SMILESCCCCCCc1c([N+](=O)[O-])sc([N+](=O)[O-])c1CCCCCC
InChIInChI=1S/C16H26N2O4S/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)16(18(21)22)23-15(13)17(19)20/h3-12H2,1-2H3
InChIKeyZTJHRGKFNTVFMC-UHFFFAOYSA-N
XLogP5.81
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
2,5-dibromo-3,4-didecylthiophene
CID 59856343
2,4-dinitro-3-pentadecylphenol
CID 102468325
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
3-nitro-4,5-dioctylbenzene-1,2-diol
CID 154435594
2-dodecyl-5-[2-(5-nitrothiophen-2-yl)ethynyl]thiophene
CID 5326130
2-dodecyl-3-nitrobenzamide
CID 151255617
3-nitro-4-pentylquinolin-2-amine
CID 67636144
N-hexyl-N-(2-nitrothiophen-3-yl)acetamide
CID 3078776
1-nitrotriacontane
CID 154217337
4-butyl-3,5-dinitrophenol
CID 101292294
2-butyl-3,6-dinitrophenol
CID 101292289

Frequently Asked Questions

What is the IUPAC name of 3,4-dihexyl-2,5-dinitrothiophene?
The IUPAC name of 3,4-dihexyl-2,5-dinitrothiophene (CID 141484131) is 3,4-dihexyl-2,5-dinitrothiophene.
What is the SMILES notation for 3,4-dihexyl-2,5-dinitrothiophene?
The canonical SMILES for 3,4-dihexyl-2,5-dinitrothiophene is CCCCCCc1c([N+](=O)[O-])sc([N+](=O)[O-])c1CCCCCC.
What is the InChIKey of 3,4-dihexyl-2,5-dinitrothiophene?
The InChIKey is ZTJHRGKFNTVFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)16(18(21)22)23-15(13)17(19)20/h3-12H2,1-2H3.
What are the key properties of 3,4-dihexyl-2,5-dinitrothiophene?
3,4-dihexyl-2,5-dinitrothiophene has a molecular weight of 342.46 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexyl-2,5-dinitrothiophene is sourced from PubChem (CID 141484131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).