3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid

C12H15NO4S — CID 105355119

IUPAC3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
SMILESCc1c(SC(C(=O)O)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-7(2)11(12(14)15)18-10-6-4-5-9(8(10)3)13(16)17/h4-7,11H,1-3H3,(H,14,15)
InChIKeyVQCYCPGGZOFDII-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.10
Rot. Bonds5

About 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid

3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid (PubChem CID 105355119) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
PubChem CID105355119
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
SMILESCc1c(SC(C(=O)O)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-7(2)11(12(14)15)18-10-6-4-5-9(8(10)3)13(16)17/h4-7,11H,1-3H3,(H,14,15)
InChIKeyVQCYCPGGZOFDII-UHFFFAOYSA-N
XLogP3.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.10
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 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic 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-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355111
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
CID 105355253
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
2-aminopropanoic acid;3-nitrobenzene-1,2-diol
CID 174413522
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid (CID 105355119) is 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid is Cc1c(SC(C(=O)O)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is VQCYCPGGZOFDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-7(2)11(12(14)15)18-10-6-4-5-9(8(10)3)13(16)17/h4-7,11H,1-3H3,(H,14,15).
What are the key properties of 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid?
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 269.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 105355119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).