2-nitro-3-pentylsulfanylaniline

C11H16N2O2S — CID 107765311

IUPAC2-nitro-3-pentylsulfanylaniline
SMILESCCCCCSc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2S/c1-2-3-4-8-16-10-7-5-6-9(12)11(10)13(14)15/h5-7H,2-4,8,12H2,1H3
InChIKeyJFQURGAXRHASPJ-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.46
Rot. Bonds6

About 2-nitro-3-pentylsulfanylaniline

2-nitro-3-pentylsulfanylaniline (PubChem CID 107765311) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-nitro-3-pentylsulfanylaniline.

Molecular Properties

Compound Name2-nitro-3-pentylsulfanylaniline
PubChem CID107765311
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-nitro-3-pentylsulfanylaniline
SMILESCCCCCSc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2S/c1-2-3-4-8-16-10-7-5-6-9(12)11(10)13(14)15/h5-7H,2-4,8,12H2,1H3
InChIKeyJFQURGAXRHASPJ-UHFFFAOYSA-N
XLogP3.46
TPSA69.16 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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-butylsulfanyl-2-nitroaniline
CID 11042431
3-(2-methoxyethylsulfanyl)-2-nitroaniline
CID 80884375
3-dodecylsulfanyl-2-methylaniline
CID 79128711
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
2-butylsulfanyl-5-nitroaniline
CID 62508477
1-butylsulfanyl-2-nitrobenzene
CID 12646349
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
CID 66113168
5-methylsulfonyl-2-pentylsulfanylaniline
CID 107747722
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895249
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
2-propyl-1,3-bis(tetradecylsulfanyl)benzene
CID 91139382

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-pentylsulfanylaniline?
The IUPAC name of 2-nitro-3-pentylsulfanylaniline (CID 107765311) is 2-nitro-3-pentylsulfanylaniline.
What is the SMILES notation for 2-nitro-3-pentylsulfanylaniline?
The canonical SMILES for 2-nitro-3-pentylsulfanylaniline is CCCCCSc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-pentylsulfanylaniline?
The InChIKey is JFQURGAXRHASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-3-4-8-16-10-7-5-6-9(12)11(10)13(14)15/h5-7H,2-4,8,12H2,1H3.
What are the key properties of 2-nitro-3-pentylsulfanylaniline?
2-nitro-3-pentylsulfanylaniline has a molecular weight of 240.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-pentylsulfanylaniline is sourced from PubChem (CID 107765311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).