N-(2-methylsulfanylpropyl)-4-nitroaniline

C10H14N2O2S — CID 115899131

IUPACN-(2-methylsulfanylpropyl)-4-nitroaniline
SMILESCSC(C)CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O2S/c1-8(15-2)7-11-9-3-5-10(6-4-9)12(13)14/h3-6,8,11H,7H2,1-2H3
InChIKeyXJORMVYGRGIXNF-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.76
Rot. Bonds5

About N-(2-methylsulfanylpropyl)-4-nitroaniline

N-(2-methylsulfanylpropyl)-4-nitroaniline (PubChem CID 115899131) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is N-(2-methylsulfanylpropyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(2-methylsulfanylpropyl)-4-nitroaniline
PubChem CID115899131
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC NameN-(2-methylsulfanylpropyl)-4-nitroaniline
SMILESCSC(C)CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N2O2S/c1-8(15-2)7-11-9-3-5-10(6-4-9)12(13)14/h3-6,8,11H,7H2,1-2H3
InChIKeyXJORMVYGRGIXNF-UHFFFAOYSA-N
XLogP2.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.76
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

(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
N-(2,2-dimethoxyethyl)-4-nitroaniline
CID 19371061
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
2-(4-methylsulfanylanilino)-1-(4-nitrophenyl)ethanol
CID 115344857
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
N-[2-(4-nitrophenyl)propyl]pyridin-4-amine
CID 57024539
4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
CID 107475160
N-methylsulfanyl-4-nitroaniline
CID 12865053
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylpropyl)-4-nitroaniline?
The IUPAC name of N-(2-methylsulfanylpropyl)-4-nitroaniline (CID 115899131) is N-(2-methylsulfanylpropyl)-4-nitroaniline.
What is the SMILES notation for N-(2-methylsulfanylpropyl)-4-nitroaniline?
The canonical SMILES for N-(2-methylsulfanylpropyl)-4-nitroaniline is CSC(C)CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methylsulfanylpropyl)-4-nitroaniline?
The InChIKey is XJORMVYGRGIXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-8(15-2)7-11-9-3-5-10(6-4-9)12(13)14/h3-6,8,11H,7H2,1-2H3.
What are the key properties of N-(2-methylsulfanylpropyl)-4-nitroaniline?
N-(2-methylsulfanylpropyl)-4-nitroaniline has a molecular weight of 226.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylpropyl)-4-nitroaniline is sourced from PubChem (CID 115899131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).