3-butylsulfanyl-2-nitroaniline

C10H14N2O2S — CID 11042431

IUPAC3-butylsulfanyl-2-nitroaniline
SMILESCCCCSc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2S/c1-2-3-7-15-9-6-4-5-8(11)10(9)12(13)14/h4-6H,2-3,7,11H2,1H3
InChIKeyUVZULUAMXBMXGU-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.07
Rot. Bonds5

About 3-butylsulfanyl-2-nitroaniline

3-butylsulfanyl-2-nitroaniline (PubChem CID 11042431) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-butylsulfanyl-2-nitroaniline.

Molecular Properties

Compound Name3-butylsulfanyl-2-nitroaniline
PubChem CID11042431
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-butylsulfanyl-2-nitroaniline
SMILESCCCCSc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2S/c1-2-3-7-15-9-6-4-5-8(11)10(9)12(13)14/h4-6H,2-3,7,11H2,1H3
InChIKeyUVZULUAMXBMXGU-UHFFFAOYSA-N
XLogP3.07
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.07
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

2-nitro-3-pentylsulfanylaniline
CID 107765311
3-(2-methoxyethylsulfanyl)-2-nitroaniline
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2-butylsulfanyl-5-nitroaniline
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1-butylsulfanyl-2-nitrobenzene
CID 12646349
3-dodecylsulfanyl-2-methylaniline
CID 79128711
3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
CID 66113168
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895249
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
2-butylsulfanyl-3-methylaniline
CID 115551262
1-butylsulfanyl-4-nitrobenzene
CID 12617397
ethane;2-propylsulfanylaniline
CID 143337712

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-2-nitroaniline?
The IUPAC name of 3-butylsulfanyl-2-nitroaniline (CID 11042431) is 3-butylsulfanyl-2-nitroaniline.
What is the SMILES notation for 3-butylsulfanyl-2-nitroaniline?
The canonical SMILES for 3-butylsulfanyl-2-nitroaniline is CCCCSc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-butylsulfanyl-2-nitroaniline?
The InChIKey is UVZULUAMXBMXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-2-3-7-15-9-6-4-5-8(11)10(9)12(13)14/h4-6H,2-3,7,11H2,1H3.
What are the key properties of 3-butylsulfanyl-2-nitroaniline?
3-butylsulfanyl-2-nitroaniline has a molecular weight of 226.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-2-nitroaniline is sourced from PubChem (CID 11042431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).