3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline

C11H16N2O3S — CID 115631416

IUPAC3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
SMILESCc1cc(NCCCS(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3S/c1-9-8-10(4-5-11(9)13(14)15)12-6-3-7-17(2)16/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyKPGKFHJMGVABCD-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.08
Rot. Bonds6

About 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline

3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline (PubChem CID 115631416) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
PubChem CID115631416
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline
SMILESCc1cc(NCCCS(C)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3S/c1-9-8-10(4-5-11(9)13(14)15)12-6-3-7-17(2)16/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyKPGKFHJMGVABCD-UHFFFAOYSA-N
XLogP2.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-octylaniline
CID 55191806
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
6-methyl-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 75426721
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
N-(2-cyclohexylethyl)-3-methyl-4-nitroaniline
CID 55223628
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443
2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide
CID 55828216
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline?
The IUPAC name of 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline (CID 115631416) is 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline.
What is the SMILES notation for 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline?
The canonical SMILES for 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline is Cc1cc(NCCCS(C)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline?
The InChIKey is KPGKFHJMGVABCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-9-8-10(4-5-11(9)13(14)15)12-6-3-7-17(2)16/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline?
3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline has a molecular weight of 256.33 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylsulfinylpropyl)-4-nitroaniline is sourced from PubChem (CID 115631416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).