2-butylsulfanyl-5-nitroaniline

C10H14N2O2S — CID 62508477

IUPAC2-butylsulfanyl-5-nitroaniline
SMILESCCCCSc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H14N2O2S/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6,11H2,1H3
InChIKeyGFDJICBSCIQSPR-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.07
Rot. Bonds5

About 2-butylsulfanyl-5-nitroaniline

2-butylsulfanyl-5-nitroaniline (PubChem CID 62508477) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-butylsulfanyl-5-nitroaniline.

Molecular Properties

Compound Name2-butylsulfanyl-5-nitroaniline
PubChem CID62508477
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-butylsulfanyl-5-nitroaniline
SMILESCCCCSc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H14N2O2S/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6,11H2,1H3
InChIKeyGFDJICBSCIQSPR-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

3-butylsulfanyl-2-nitroaniline
CID 11042431
1-butylsulfanyl-4-nitrobenzene
CID 12617397
3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
CID 66105283
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
2-nitro-3-pentylsulfanylaniline
CID 107765311
1-butylsulfanyl-2-nitrobenzene
CID 12646349
2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
2-amino-4-nitrophenol;ethanol
CID 174857010
2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-5-nitro-1,3-benzodithiole
CID 71441128
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-nitroaniline?
The IUPAC name of 2-butylsulfanyl-5-nitroaniline (CID 62508477) is 2-butylsulfanyl-5-nitroaniline.
What is the SMILES notation for 2-butylsulfanyl-5-nitroaniline?
The canonical SMILES for 2-butylsulfanyl-5-nitroaniline is CCCCSc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-butylsulfanyl-5-nitroaniline?
The InChIKey is GFDJICBSCIQSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-2-3-6-15-10-5-4-8(12(13)14)7-9(10)11/h4-5,7H,2-3,6,11H2,1H3.
What are the key properties of 2-butylsulfanyl-5-nitroaniline?
2-butylsulfanyl-5-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 2-butylsulfanyl-5-nitroaniline is sourced from PubChem (CID 62508477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).