N-(2-methylsulfanylethyl)-2,4-dinitroaniline

C9H11N3O4S — CID 60632017

IUPACN-(2-methylsulfanylethyl)-2,4-dinitroaniline
SMILESCSCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4S/c1-17-5-4-10-8-3-2-7(11(13)14)6-9(8)12(15)16/h2-3,6,10H,4-5H2,1H3
InChIKeyNHLCIFSUOMAMAD-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.28
Rot. Bonds6

About N-(2-methylsulfanylethyl)-2,4-dinitroaniline

N-(2-methylsulfanylethyl)-2,4-dinitroaniline (PubChem CID 60632017) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-2,4-dinitroaniline
PubChem CID60632017
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC NameN-(2-methylsulfanylethyl)-2,4-dinitroaniline
SMILESCSCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4S/c1-17-5-4-10-8-3-2-7(11(13)14)6-9(8)12(15)16/h2-3,6,10H,4-5H2,1H3
InChIKeyNHLCIFSUOMAMAD-UHFFFAOYSA-N
XLogP2.28
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2,4-dinitroaniline
CID 115637405
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal
CID 57029615
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-2,4-dinitroaniline?
The IUPAC name of N-(2-methylsulfanylethyl)-2,4-dinitroaniline (CID 60632017) is N-(2-methylsulfanylethyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(2-methylsulfanylethyl)-2,4-dinitroaniline?
The canonical SMILES for N-(2-methylsulfanylethyl)-2,4-dinitroaniline is CSCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylsulfanylethyl)-2,4-dinitroaniline?
The InChIKey is NHLCIFSUOMAMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-17-5-4-10-8-3-2-7(11(13)14)6-9(8)12(15)16/h2-3,6,10H,4-5H2,1H3.
What are the key properties of N-(2-methylsulfanylethyl)-2,4-dinitroaniline?
N-(2-methylsulfanylethyl)-2,4-dinitroaniline has a molecular weight of 257.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-2,4-dinitroaniline is sourced from PubChem (CID 60632017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).