2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene

C12H12N2O4S2 — CID 135063435

IUPAC2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene
SMILESO=[N+]([O-])C[C@H](c1cccs1)[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C12H12N2O4S2/c15-13(16)7-9(11-3-1-5-19-11)10(8-14(17)18)12-4-2-6-20-12/h1-6,9-10H,7-8H2/t9-,10-/m0/s1
InChIKeyQCNPELGFEODQRL-UWVGGRQHSA-N
MW312.37 g/mol
LogP3.23
Rot. Bonds7

About 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene

2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene (PubChem CID 135063435) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene.

Molecular Properties

Compound Name2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene
PubChem CID135063435
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene
SMILESO=[N+]([O-])C[C@H](c1cccs1)[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C12H12N2O4S2/c15-13(16)7-9(11-3-1-5-19-11)10(8-14(17)18)12-4-2-6-20-12/h1-6,9-10H,7-8H2/t9-,10-/m0/s1
InChIKeyQCNPELGFEODQRL-UWVGGRQHSA-N
XLogP3.23
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(2R)-1-nitrobutan-2-yl]thiophene
CID 11423996
2-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
2-(1-Nitropropan-2-yl)thiophene
CID 12176586
2-(2-Nitrocyclohexyl)thiophene
CID 15893520
2-(1-Nitropent-4-en-2-yl)thiophene
CID 11008886
2-(1-Nitrobutan-2-yl)thiophene
CID 11401189
AG-H-20477
CID 12164601
2-[(2S)-1-nitrobutan-2-yl]thiophene
CID 16056424
2-(1,3-Dinitropropan-2-yl)thiophene
CID 46185573
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-Methyl-5-(1-nitropropan-2-yl)thiophene
CID 74347697
2-[(1R)-2-nitro-1-phenylethyl]thiophene
CID 134969430

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene?
The IUPAC name of 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene (CID 135063435) is 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene.
What is the SMILES notation for 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene?
The canonical SMILES for 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene is O=[N+]([O-])C[C@H](c1cccs1)[C@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene?
The InChIKey is QCNPELGFEODQRL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c15-13(16)7-9(11-3-1-5-19-11)10(8-14(17)18)12-4-2-6-20-12/h1-6,9-10H,7-8H2/t9-,10-/m0/s1.
What are the key properties of 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene?
2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene has a molecular weight of 312.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-1,4-dinitro-3-thiophen-2-ylbutan-2-yl]thiophene is sourced from PubChem (CID 135063435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).