N-ethyl-3-nitro-5-propylsulfanylaniline

C11H16N2O2S — CID 80888355

IUPACN-ethyl-3-nitro-5-propylsulfanylaniline
SMILESCCCSc1cc(NCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2S/c1-3-5-16-11-7-9(12-4-2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3
InChIKeyOPYXBPXBNXHSJI-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.53
Rot. Bonds6

About N-ethyl-3-nitro-5-propylsulfanylaniline

N-ethyl-3-nitro-5-propylsulfanylaniline (PubChem CID 80888355) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N-ethyl-3-nitro-5-propylsulfanylaniline.

Molecular Properties

Compound NameN-ethyl-3-nitro-5-propylsulfanylaniline
PubChem CID80888355
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC NameN-ethyl-3-nitro-5-propylsulfanylaniline
SMILESCCCSc1cc(NCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2S/c1-3-5-16-11-7-9(12-4-2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3
InChIKeyOPYXBPXBNXHSJI-UHFFFAOYSA-N
XLogP3.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.53
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

methyl 2-[3-(ethylamino)-5-nitrophenyl]sulfanylacetate
CID 80886168
3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
CID 80890196
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391
3-(2-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80885119
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
2-(3-hydrazinyl-5-nitrophenyl)sulfanylethanol
CID 80921240
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-5-propylsulfanylaniline?
The IUPAC name of N-ethyl-3-nitro-5-propylsulfanylaniline (CID 80888355) is N-ethyl-3-nitro-5-propylsulfanylaniline.
What is the SMILES notation for N-ethyl-3-nitro-5-propylsulfanylaniline?
The canonical SMILES for N-ethyl-3-nitro-5-propylsulfanylaniline is CCCSc1cc(NCC)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-5-propylsulfanylaniline?
The InChIKey is OPYXBPXBNXHSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-3-5-16-11-7-9(12-4-2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3.
What are the key properties of N-ethyl-3-nitro-5-propylsulfanylaniline?
N-ethyl-3-nitro-5-propylsulfanylaniline has a molecular weight of 240.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-5-propylsulfanylaniline is sourced from PubChem (CID 80888355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).