5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid

C12H15NO4S — CID 107747362

IUPAC5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
SMILESCCC(C)CSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-3-8(2)7-18-9-4-5-11(13(16)17)10(6-9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyIGSVVZMJLDTISE-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.43
Rot. Bonds6

About 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid

5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid (PubChem CID 107747362) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
PubChem CID107747362
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
SMILESCCC(C)CSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-3-8(2)7-18-9-4-5-11(13(16)17)10(6-9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyIGSVVZMJLDTISE-UHFFFAOYSA-N
XLogP3.43
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.43
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'}

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Related Compounds

5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
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5-(hexan-3-ylamino)-2-nitrobenzoic acid
CID 62119512
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
CID 172606325
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
2-amino-4-(3-hydroxy-2-methylpropyl)sulfanylbenzoic acid
CID 104501169
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid?
The IUPAC name of 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid (CID 107747362) is 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid is CCC(C)CSc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid?
The InChIKey is IGSVVZMJLDTISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-8(2)7-18-9-4-5-11(13(16)17)10(6-9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid?
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid is sourced from PubChem (CID 107747362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).