2-(2-nitro-1-phenylsulfanylethyl)thiophene

C12H11NO2S2 — CID 102479944

IUPAC2-(2-nitro-1-phenylsulfanylethyl)thiophene
SMILESO=[N+]([O-])CC(Sc1ccccc1)c1cccs1
InChIInChI=1S/C12H11NO2S2/c14-13(15)9-12(11-7-4-8-16-11)17-10-5-2-1-3-6-10/h1-8,12H,9H2
InChIKeyHLLLWFFQGLKNSB-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.86
Rot. Bonds5

About 2-(2-nitro-1-phenylsulfanylethyl)thiophene

2-(2-nitro-1-phenylsulfanylethyl)thiophene (PubChem CID 102479944) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-(2-nitro-1-phenylsulfanylethyl)thiophene.

Molecular Properties

Compound Name2-(2-nitro-1-phenylsulfanylethyl)thiophene
PubChem CID102479944
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name2-(2-nitro-1-phenylsulfanylethyl)thiophene
SMILESO=[N+]([O-])CC(Sc1ccccc1)c1cccs1
InChIInChI=1S/C12H11NO2S2/c14-13(15)9-12(11-7-4-8-16-11)17-10-5-2-1-3-6-10/h1-8,12H,9H2
InChIKeyHLLLWFFQGLKNSB-UHFFFAOYSA-N
XLogP3.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.86
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-1-phenylsulfanylethyl)thiophene?
The IUPAC name of 2-(2-nitro-1-phenylsulfanylethyl)thiophene (CID 102479944) is 2-(2-nitro-1-phenylsulfanylethyl)thiophene.
What is the SMILES notation for 2-(2-nitro-1-phenylsulfanylethyl)thiophene?
The canonical SMILES for 2-(2-nitro-1-phenylsulfanylethyl)thiophene is O=[N+]([O-])CC(Sc1ccccc1)c1cccs1.
What is the InChIKey of 2-(2-nitro-1-phenylsulfanylethyl)thiophene?
The InChIKey is HLLLWFFQGLKNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c14-13(15)9-12(11-7-4-8-16-11)17-10-5-2-1-3-6-10/h1-8,12H,9H2.
What are the key properties of 2-(2-nitro-1-phenylsulfanylethyl)thiophene?
2-(2-nitro-1-phenylsulfanylethyl)thiophene has a molecular weight of 265.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-1-phenylsulfanylethyl)thiophene is sourced from PubChem (CID 102479944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).