4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid

C12H15NO4S — CID 2103934

IUPAC4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid
SMILESCC(C)CCSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-8(2)5-6-18-11-4-3-9(12(14)15)7-10(11)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyLLEZGWLHZIUHMY-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.43
Rot. Bonds6

About 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid

4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid (PubChem CID 2103934) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid
PubChem CID2103934
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid
SMILESCC(C)CCSc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-8(2)5-6-18-11-4-3-9(12(14)15)7-10(11)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChIKeyLLEZGWLHZIUHMY-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'}

Analyze 4-(3-methylbutylsulfanyl)-3-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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid (CID 2103934) is 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid is CC(C)CCSc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid?
The InChIKey is LLEZGWLHZIUHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(2)5-6-18-11-4-3-9(12(14)15)7-10(11)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid?
4-(3-methylbutylsulfanyl)-3-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 4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid is sourced from PubChem (CID 2103934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).