3-ethylsulfanyl-4-nitroaniline

C8H10N2O2S — CID 19431123

IUPAC3-ethylsulfanyl-4-nitroaniline
SMILESCCSc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2S/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2,9H2,1H3
InChIKeyNBTGIAFBXXRTJD-UHFFFAOYSA-N
MW198.25 g/mol
LogP2.29
Rot. Bonds3

About 3-ethylsulfanyl-4-nitroaniline

3-ethylsulfanyl-4-nitroaniline (PubChem CID 19431123) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-nitroaniline.

Molecular Properties

Compound Name3-ethylsulfanyl-4-nitroaniline
PubChem CID19431123
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name3-ethylsulfanyl-4-nitroaniline
SMILESCCSc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O2S/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2,9H2,1H3
InChIKeyNBTGIAFBXXRTJD-UHFFFAOYSA-N
XLogP2.29
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
CID 15295156
3-[(2R)-2-aminopropyl]-4-nitroaniline
CID 130744258
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335
3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758
5-amino-2-nitrobenzonitrile
CID 53400683
4-ethyl-2-methylsulfanyl-1-nitrobenzene
CID 91881019

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-nitroaniline?
The IUPAC name of 3-ethylsulfanyl-4-nitroaniline (CID 19431123) is 3-ethylsulfanyl-4-nitroaniline.
What is the SMILES notation for 3-ethylsulfanyl-4-nitroaniline?
The canonical SMILES for 3-ethylsulfanyl-4-nitroaniline is CCSc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-ethylsulfanyl-4-nitroaniline?
The InChIKey is NBTGIAFBXXRTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-2-13-8-5-6(9)3-4-7(8)10(11)12/h3-5H,2,9H2,1H3.
What are the key properties of 3-ethylsulfanyl-4-nitroaniline?
3-ethylsulfanyl-4-nitroaniline has a molecular weight of 198.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-nitroaniline is sourced from PubChem (CID 19431123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).