2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid

C11H12FNO4S — CID 105355288

IUPAC2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-6(2)10(11(14)15)18-9-4-7(12)3-8(5-9)13(16)17/h3-6,10H,1-2H3,(H,14,15)
InChIKeyMLRUKETZGOPHCF-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.94
Rot. Bonds5

About 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid

2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid (PubChem CID 105355288) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
PubChem CID105355288
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12FNO4S/c1-6(2)10(11(14)15)18-9-4-7(12)3-8(5-9)13(16)17/h3-6,10H,1-2H3,(H,14,15)
InChIKeyMLRUKETZGOPHCF-UHFFFAOYSA-N
XLogP2.94
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.94
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-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid
CID 105354997
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
CID 80549109
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid
CID 24971638
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid (CID 105355288) is 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid is CC(C)C(Sc1cc(F)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is MLRUKETZGOPHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-6(2)10(11(14)15)18-9-4-7(12)3-8(5-9)13(16)17/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid?
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105355288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).