3-ethylsulfanyl-5-nitro-N-propylaniline

C11H16N2O2S — CID 80888712

IUPAC3-ethylsulfanyl-5-nitro-N-propylaniline
SMILESCCCNc1cc(SCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2S/c1-3-5-12-9-6-10(13(14)15)8-11(7-9)16-4-2/h6-8,12H,3-5H2,1-2H3
InChIKeyPCWRRDRWUDAFFN-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.53
Rot. Bonds6

About 3-ethylsulfanyl-5-nitro-N-propylaniline

3-ethylsulfanyl-5-nitro-N-propylaniline (PubChem CID 80888712) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-nitro-N-propylaniline.

Molecular Properties

Compound Name3-ethylsulfanyl-5-nitro-N-propylaniline
PubChem CID80888712
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name3-ethylsulfanyl-5-nitro-N-propylaniline
SMILESCCCNc1cc(SCC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2S/c1-3-5-12-9-6-10(13(14)15)8-11(7-9)16-4-2/h6-8,12H,3-5H2,1-2H3
InChIKeyPCWRRDRWUDAFFN-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

3-methylsulfanyl-5-nitro-N-propylaniline
CID 80885666
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline
CID 80883824
1-ethylsulfanyl-3-iodo-5-nitrobenzene
CID 91876510
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80883777
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-nitro-N-propylaniline?
The IUPAC name of 3-ethylsulfanyl-5-nitro-N-propylaniline (CID 80888712) is 3-ethylsulfanyl-5-nitro-N-propylaniline.
What is the SMILES notation for 3-ethylsulfanyl-5-nitro-N-propylaniline?
The canonical SMILES for 3-ethylsulfanyl-5-nitro-N-propylaniline is CCCNc1cc(SCC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethylsulfanyl-5-nitro-N-propylaniline?
The InChIKey is PCWRRDRWUDAFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-3-5-12-9-6-10(13(14)15)8-11(7-9)16-4-2/h6-8,12H,3-5H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-5-nitro-N-propylaniline?
3-ethylsulfanyl-5-nitro-N-propylaniline 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 3-ethylsulfanyl-5-nitro-N-propylaniline is sourced from PubChem (CID 80888712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).