N-(4-methylsulfanylbutyl)-2-nitroaniline

C11H16N2O2S — CID 115637403

IUPACN-(4-methylsulfanylbutyl)-2-nitroaniline
SMILESCSCCCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2S/c1-16-9-5-4-8-12-10-6-2-3-7-11(10)13(14)15/h2-3,6-7,12H,4-5,8-9H2,1H3
InChIKeyNRWOMMRWUVDTGA-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.15
Rot. Bonds7

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

N-(4-methylsulfanylbutyl)-2-nitroaniline (PubChem CID 115637403) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-2-nitroaniline
PubChem CID115637403
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC NameN-(4-methylsulfanylbutyl)-2-nitroaniline
SMILESCSCCCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2S/c1-16-9-5-4-8-12-10-6-2-3-7-11(10)13(14)15/h2-3,6-7,12H,4-5,8-9H2,1H3
InChIKeyNRWOMMRWUVDTGA-UHFFFAOYSA-N
XLogP3.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.15
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-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
1-(3-methylsulfanylpropyl)-3-(2-nitroanilino)thiourea
CID 7942638
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
CID 81310343

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-2-nitroaniline?
The IUPAC name of N-(4-methylsulfanylbutyl)-2-nitroaniline (CID 115637403) is N-(4-methylsulfanylbutyl)-2-nitroaniline.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-2-nitroaniline?
The canonical SMILES for N-(4-methylsulfanylbutyl)-2-nitroaniline is CSCCCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(4-methylsulfanylbutyl)-2-nitroaniline?
The InChIKey is NRWOMMRWUVDTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-16-9-5-4-8-12-10-6-2-3-7-11(10)13(14)15/h2-3,6-7,12H,4-5,8-9H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-2-nitroaniline?
N-(4-methylsulfanylbutyl)-2-nitroaniline has a molecular weight of 240.33 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-2-nitroaniline is sourced from PubChem (CID 115637403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).