2-butan-2-ylsulfanyl-5-nitrobenzoic acid

C11H13NO4S — CID 43176904

IUPAC2-butan-2-ylsulfanyl-5-nitrobenzoic acid
SMILESCCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13NO4S/c1-3-7(2)17-10-5-4-8(12(15)16)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyGPRYRJVEHJCQGG-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.18
Rot. Bonds5

About 2-butan-2-ylsulfanyl-5-nitrobenzoic acid

2-butan-2-ylsulfanyl-5-nitrobenzoic acid (PubChem CID 43176904) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-nitrobenzoic acid
PubChem CID43176904
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-butan-2-ylsulfanyl-5-nitrobenzoic acid
SMILESCCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13NO4S/c1-3-7(2)17-10-5-4-8(12(15)16)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyGPRYRJVEHJCQGG-UHFFFAOYSA-N
XLogP3.18
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.18
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'}

Analyze 2-butan-2-ylsulfanyl-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-carboxy-4-nitrophenyl)sulfanyloxysulfanyl-5-nitrobenzoic acid
CID 87533426
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
3-(2-methyl-4-nitrophenyl)sulfanylbutanoic acid
CID 66114364
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
bis(4-nitrophthalic acid);zirconium
CID 5176883
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
CID 120526021
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-nitrobenzoic acid?
The IUPAC name of 2-butan-2-ylsulfanyl-5-nitrobenzoic acid (CID 43176904) is 2-butan-2-ylsulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-nitrobenzoic acid is CCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-nitrobenzoic acid?
The InChIKey is GPRYRJVEHJCQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-7(2)17-10-5-4-8(12(15)16)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-butan-2-ylsulfanyl-5-nitrobenzoic acid?
2-butan-2-ylsulfanyl-5-nitrobenzoic acid has a molecular weight of 255.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 43176904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).