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

C10H13N3O5S — CID 115626937

IUPACN-(2-ethylsulfinylethyl)-2,4-dinitroaniline
SMILESCCS(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5S/c1-2-19(18)6-5-11-9-4-3-8(12(14)15)7-10(9)13(16)17/h3-4,7,11H,2,5-6H2,1H3
InChIKeyWBOZBLPHNVPKKN-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.68
Rot. Bonds7

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

N-(2-ethylsulfinylethyl)-2,4-dinitroaniline (PubChem CID 115626937) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is N-(2-ethylsulfinylethyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(2-ethylsulfinylethyl)-2,4-dinitroaniline
PubChem CID115626937
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC NameN-(2-ethylsulfinylethyl)-2,4-dinitroaniline
SMILESCCS(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5S/c1-2-19(18)6-5-11-9-4-3-8(12(14)15)7-10(9)13(16)17/h3-4,7,11H,2,5-6H2,1H3
InChIKeyWBOZBLPHNVPKKN-UHFFFAOYSA-N
XLogP1.68
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 115626943
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine
CID 115631435
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfinylethyl)-2,4-dinitroaniline?
The IUPAC name of N-(2-ethylsulfinylethyl)-2,4-dinitroaniline (CID 115626937) is N-(2-ethylsulfinylethyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(2-ethylsulfinylethyl)-2,4-dinitroaniline?
The canonical SMILES for N-(2-ethylsulfinylethyl)-2,4-dinitroaniline is CCS(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethylsulfinylethyl)-2,4-dinitroaniline?
The InChIKey is WBOZBLPHNVPKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-2-19(18)6-5-11-9-4-3-8(12(14)15)7-10(9)13(16)17/h3-4,7,11H,2,5-6H2,1H3.
What are the key properties of N-(2-ethylsulfinylethyl)-2,4-dinitroaniline?
N-(2-ethylsulfinylethyl)-2,4-dinitroaniline has a molecular weight of 287.30 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfinylethyl)-2,4-dinitroaniline is sourced from PubChem (CID 115626937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).