2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid

C12H15NO5S — CID 105355225

IUPAC2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCOc1ccc(SC(C(=O)O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5S/c1-7(2)11(12(14)15)19-10-5-4-8(18-3)6-9(10)13(16)17/h4-7,11H,1-3H3,(H,14,15)
InChIKeyQDWYULHTWPOIOQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.80
Rot. Bonds6

About 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid

2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid (PubChem CID 105355225) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
PubChem CID105355225
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCOc1ccc(SC(C(=O)O)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5S/c1-7(2)11(12(14)15)19-10-5-4-8(18-3)6-9(10)13(16)17/h4-7,11H,1-3H3,(H,14,15)
InChIKeyQDWYULHTWPOIOQ-UHFFFAOYSA-N
XLogP2.80
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362
2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355111
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63947377
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
CID 119238250
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
CID 65224121

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid (CID 105355225) is 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid is COc1ccc(SC(C(=O)O)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is QDWYULHTWPOIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-7(2)11(12(14)15)19-10-5-4-8(18-3)6-9(10)13(16)17/h4-7,11H,1-3H3,(H,14,15).
What are the key properties of 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 285.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105355225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).