5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline

C13H11BrN2O2S — CID 43305920

IUPAC5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11BrN2O2S/c14-10-3-6-13(12(15)7-10)19-8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2
InChIKeyQYJWNFJCAWMCCH-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.23
Rot. Bonds4

About 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline

5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline (PubChem CID 43305920) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
PubChem CID43305920
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
SMILESNc1cc(Br)ccc1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11BrN2O2S/c14-10-3-6-13(12(15)7-10)19-8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2
InChIKeyQYJWNFJCAWMCCH-UHFFFAOYSA-N
XLogP4.23
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-[(4-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43299910
4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 81152423
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
CID 114381678
2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
CID 115980672
5-bromo-2-[(5-bromofuran-2-yl)methylsulfanyl]aniline
CID 43306013
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
CID 4910238
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline (CID 43305920) is 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline is Nc1cc(Br)ccc1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is QYJWNFJCAWMCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c14-10-3-6-13(12(15)7-10)19-8-9-1-4-11(5-2-9)16(17)18/h1-7H,8,15H2.
What are the key properties of 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline?
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 339.21 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43305920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).