N-(2-methylsulfanylethyl)-2-nitroaniline

C9H12N2O2S — CID 57436053

IUPACN-(2-methylsulfanylethyl)-2-nitroaniline
SMILESCSCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2S/c1-14-7-6-10-8-4-2-3-5-9(8)11(12)13/h2-5,10H,6-7H2,1H3
InChIKeyVBLNRADTRXSCKI-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.37
Rot. Bonds5

About N-(2-methylsulfanylethyl)-2-nitroaniline

N-(2-methylsulfanylethyl)-2-nitroaniline (PubChem CID 57436053) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-2-nitroaniline
PubChem CID57436053
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC NameN-(2-methylsulfanylethyl)-2-nitroaniline
SMILESCSCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2S/c1-14-7-6-10-8-4-2-3-5-9(8)11(12)13/h2-5,10H,6-7H2,1H3
InChIKeyVBLNRADTRXSCKI-UHFFFAOYSA-N
XLogP2.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.37
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-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-2-nitroaniline?
The IUPAC name of N-(2-methylsulfanylethyl)-2-nitroaniline (CID 57436053) is N-(2-methylsulfanylethyl)-2-nitroaniline.
What is the SMILES notation for N-(2-methylsulfanylethyl)-2-nitroaniline?
The canonical SMILES for N-(2-methylsulfanylethyl)-2-nitroaniline is CSCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylsulfanylethyl)-2-nitroaniline?
The InChIKey is VBLNRADTRXSCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-14-7-6-10-8-4-2-3-5-9(8)11(12)13/h2-5,10H,6-7H2,1H3.
What are the key properties of N-(2-methylsulfanylethyl)-2-nitroaniline?
N-(2-methylsulfanylethyl)-2-nitroaniline has a molecular weight of 212.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-2-nitroaniline is sourced from PubChem (CID 57436053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).