5-benzyl-3-nitrothiophene-2-thiol

C11H9NO2S2 — CID 14943698

IUPAC5-benzyl-3-nitrothiophene-2-thiol
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)sc1S
InChIInChI=1S/C11H9NO2S2/c13-12(14)10-7-9(16-11(10)15)6-8-4-2-1-3-5-8/h1-5,7,15H,6H2
InChIKeyLKXCBFOHZQKUJR-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.54
Rot. Bonds3

About 5-benzyl-3-nitrothiophene-2-thiol

5-benzyl-3-nitrothiophene-2-thiol (PubChem CID 14943698) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-benzyl-3-nitrothiophene-2-thiol.

Molecular Properties

Compound Name5-benzyl-3-nitrothiophene-2-thiol
PubChem CID14943698
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name5-benzyl-3-nitrothiophene-2-thiol
SMILESO=[N+]([O-])c1cc(Cc2ccccc2)sc1S
InChIInChI=1S/C11H9NO2S2/c13-12(14)10-7-9(16-11(10)15)6-8-4-2-1-3-5-8/h1-5,7,15H,6H2
InChIKeyLKXCBFOHZQKUJR-UHFFFAOYSA-N
XLogP3.54
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-nitrothiophene-2-thiol?
The IUPAC name of 5-benzyl-3-nitrothiophene-2-thiol (CID 14943698) is 5-benzyl-3-nitrothiophene-2-thiol.
What is the SMILES notation for 5-benzyl-3-nitrothiophene-2-thiol?
The canonical SMILES for 5-benzyl-3-nitrothiophene-2-thiol is O=[N+]([O-])c1cc(Cc2ccccc2)sc1S.
What is the InChIKey of 5-benzyl-3-nitrothiophene-2-thiol?
The InChIKey is LKXCBFOHZQKUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c13-12(14)10-7-9(16-11(10)15)6-8-4-2-1-3-5-8/h1-5,7,15H,6H2.
What are the key properties of 5-benzyl-3-nitrothiophene-2-thiol?
5-benzyl-3-nitrothiophene-2-thiol has a molecular weight of 251.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-nitrothiophene-2-thiol is sourced from PubChem (CID 14943698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).