3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid

C12H16N2O2S — CID 22591301

IUPAC3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=N/SC(C)(C)C
InChIInChI=1S/C12H16N2O2S/c1-8-5-6-9(11(15)16)7-10(8)13-14-17-12(2,3)4/h5-7H,1-4H3,(H,15,16)/b14-13+
InChIKeyVICJYENOLYOVRZ-BUHFOSPRSA-N
MW252.34 g/mol
LogP4.22
Rot. Bonds3

About 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid

3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid (PubChem CID 22591301) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid
PubChem CID22591301
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=N/SC(C)(C)C
InChIInChI=1S/C12H16N2O2S/c1-8-5-6-9(11(15)16)7-10(8)13-14-17-12(2,3)4/h5-7H,1-4H3,(H,15,16)/b14-13+
InChIKeyVICJYENOLYOVRZ-BUHFOSPRSA-N
XLogP4.22
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 54.22
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)diazenyl]-4-methylbenzoic acid
CID 4764247
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
3-cyano-4-methylbenzoic acid
CID 10012188
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-methylbenzoic acid
CID 137085922
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
3-tert-butyl-4-nitrobenzoic acid
CID 131376694

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid?
The IUPAC name of 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid (CID 22591301) is 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=N/SC(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid?
The InChIKey is VICJYENOLYOVRZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-5-6-9(11(15)16)7-10(8)13-14-17-12(2,3)4/h5-7H,1-4H3,(H,15,16)/b14-13+.
What are the key properties of 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid?
3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid has a molecular weight of 252.34 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanyldiazenyl)-4-methylbenzoic acid is sourced from PubChem (CID 22591301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).