3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid

C13H12N2O2S — CID 91896858

IUPAC3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid
SMILESCc1ccsc1C/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C13H12N2O2S/c1-9-5-6-18-12(9)8-14-15-11-4-2-3-10(7-11)13(16)17/h2-7H,8H2,1H3,(H,16,17)/b15-14+
InChIKeyBEUFDGUFNAXBJT-CCEZHUSRSA-N
MW260.32 g/mol
LogP4.04
Rot. Bonds4

About 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid

3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid (PubChem CID 91896858) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid
PubChem CID91896858
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid
SMILESCc1ccsc1C/N=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C13H12N2O2S/c1-9-5-6-18-12(9)8-14-15-11-4-2-3-10(7-11)13(16)17/h2-7H,8H2,1H3,(H,16,17)/b15-14+
InChIKeyBEUFDGUFNAXBJT-CCEZHUSRSA-N
XLogP4.04
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid?
The IUPAC name of 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid (CID 91896858) is 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid.
What is the SMILES notation for 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid?
The canonical SMILES for 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid is Cc1ccsc1C/N=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid?
The InChIKey is BEUFDGUFNAXBJT-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-5-6-18-12(9)8-14-15-11-4-2-3-10(7-11)13(16)17/h2-7H,8H2,1H3,(H,16,17)/b15-14+.
What are the key properties of 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid?
3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid has a molecular weight of 260.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid is sourced from PubChem (CID 91896858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).