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

C11H13NO5S — CID 61302764

IUPAC3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-7(2)10(11(13)14)18(17)9-6-4-3-5-8(9)12(15)16/h3-7,10H,1-2H3,(H,13,14)
InChIKeyJSTRNYGKLBQLIZ-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.81
Rot. Bonds5

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

3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid (PubChem CID 61302764) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid
PubChem CID61302764
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5S/c1-7(2)10(11(13)14)18(17)9-6-4-3-5-8(9)12(15)16/h3-7,10H,1-2H3,(H,13,14)
InChIKeyJSTRNYGKLBQLIZ-UHFFFAOYSA-N
XLogP1.81
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.81
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

3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid
CID 64694034
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
2-(2-chlorophenyl)sulfinyl-3-methylbutanoic acid
CID 61303125
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine
CID 64653936
2-(2-nitrophenyl)propanedioic acid
CID 18413218
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid
CID 70011055
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid?
The IUPAC name of 3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid (CID 61302764) is 3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid.
What is the SMILES notation for 3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid?
The canonical SMILES for 3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid is CC(C)C(C(=O)O)S(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid?
The InChIKey is JSTRNYGKLBQLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-7(2)10(11(13)14)18(17)9-6-4-3-5-8(9)12(15)16/h3-7,10H,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid?
3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid has a molecular weight of 271.29 g/mol, XLogP of 1.81, 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-nitrophenyl)sulfinylbutanoic acid is sourced from PubChem (CID 61302764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).