3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid

C12H12F3NO4S — CID 105355281

IUPAC3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCC(C)C(Sc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO4S/c1-6(2)10(11(17)18)21-7-3-4-9(16(19)20)8(5-7)12(13,14)15/h3-6,10H,1-2H3,(H,17,18)
InChIKeyDFZPMSXEGRWTLE-UHFFFAOYSA-N
MW323.29 g/mol
LogP3.81
Rot. Bonds5

About 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid

3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid (PubChem CID 105355281) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
PubChem CID105355281
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCC(C)C(Sc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO4S/c1-6(2)10(11(17)18)21-7-3-4-9(16(19)20)8(5-7)12(13,14)15/h3-6,10H,1-2H3,(H,17,18)
InChIKeyDFZPMSXEGRWTLE-UHFFFAOYSA-N
XLogP3.81
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 53.81
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

methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
2-(4,5-dichloro-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355111
2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362
4-methyl-3-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 63201107
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 126600627
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12896998
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid (CID 105355281) is 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid is CC(C)C(Sc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
The InChIKey is DFZPMSXEGRWTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-6(2)10(11(17)18)21-7-3-4-9(16(19)20)8(5-7)12(13,14)15/h3-6,10H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid?
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid has a molecular weight of 323.29 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 105355281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).