2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid

C13H17NO4S — CID 114281362

IUPAC2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCc1cc(SC(C(=O)O)C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H17NO4S/c1-7(2)12(13(15)16)19-11-6-9(4)8(3)5-10(11)14(17)18/h5-7,12H,1-4H3,(H,15,16)
InChIKeyPNRRYYLBMZKJJF-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.41
Rot. Bonds5

About 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid

2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid (PubChem CID 114281362) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
PubChem CID114281362
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCc1cc(SC(C(=O)O)C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H17NO4S/c1-7(2)12(13(15)16)19-11-6-9(4)8(3)5-10(11)14(17)18/h5-7,12H,1-4H3,(H,15,16)
InChIKeyPNRRYYLBMZKJJF-UHFFFAOYSA-N
XLogP3.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.41
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

2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355111
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
3-methyl-2-(8-nitroquinolin-5-yl)sulfanylbutanoic acid
CID 105355253
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
CID 166471046
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355005
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid (CID 114281362) is 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid is Cc1cc(SC(C(=O)O)C(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is PNRRYYLBMZKJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-7(2)12(13(15)16)19-11-6-9(4)8(3)5-10(11)14(17)18/h5-7,12H,1-4H3,(H,15,16).
What are the key properties of 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid?
2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 114281362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).