N-(2-ethylsulfinylethyl)-2-nitroaniline

C10H14N2O3S — CID 115626943

IUPACN-(2-ethylsulfinylethyl)-2-nitroaniline
SMILESCCS(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-2-16(15)8-7-11-9-5-3-4-6-10(9)12(13)14/h3-6,11H,2,7-8H2,1H3
InChIKeyCLUISBCDJBANSB-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.78
Rot. Bonds6

About N-(2-ethylsulfinylethyl)-2-nitroaniline

N-(2-ethylsulfinylethyl)-2-nitroaniline (PubChem CID 115626943) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is N-(2-ethylsulfinylethyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(2-ethylsulfinylethyl)-2-nitroaniline
PubChem CID115626943
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC NameN-(2-ethylsulfinylethyl)-2-nitroaniline
SMILESCCS(=O)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O3S/c1-2-16(15)8-7-11-9-5-3-4-6-10(9)12(13)14/h3-6,11H,2,7-8H2,1H3
InChIKeyCLUISBCDJBANSB-UHFFFAOYSA-N
XLogP1.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.78
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

N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
2-ethylsulfinyl-N-[(2-nitrophenyl)methyl]ethanamine
CID 115632377
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
2-(2-nitroanilino)ethylazanium iodide
CID 158180928

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfinylethyl)-2-nitroaniline?
The IUPAC name of N-(2-ethylsulfinylethyl)-2-nitroaniline (CID 115626943) is N-(2-ethylsulfinylethyl)-2-nitroaniline.
What is the SMILES notation for N-(2-ethylsulfinylethyl)-2-nitroaniline?
The canonical SMILES for N-(2-ethylsulfinylethyl)-2-nitroaniline is CCS(=O)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-ethylsulfinylethyl)-2-nitroaniline?
The InChIKey is CLUISBCDJBANSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-2-16(15)8-7-11-9-5-3-4-6-10(9)12(13)14/h3-6,11H,2,7-8H2,1H3.
What are the key properties of N-(2-ethylsulfinylethyl)-2-nitroaniline?
N-(2-ethylsulfinylethyl)-2-nitroaniline has a molecular weight of 242.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfinylethyl)-2-nitroaniline is sourced from PubChem (CID 115626943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).