4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline

C14H13BrN2O3S — CID 81152423

IUPAC4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1cc(CSc2cc(Br)ccc2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O3S/c1-20-12-5-9(4-11(7-12)17(18)19)8-21-14-6-10(15)2-3-13(14)16/h2-7H,8,16H2,1H3
InChIKeyLTIHYGMJHLHNDR-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.24
Rot. Bonds5

About 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline

4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline (PubChem CID 81152423) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
PubChem CID81152423
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1cc(CSc2cc(Br)ccc2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O3S/c1-20-12-5-9(4-11(7-12)17(18)19)8-21-14-6-10(15)2-3-13(14)16/h2-7H,8,16H2,1H3
InChIKeyLTIHYGMJHLHNDR-UHFFFAOYSA-N
XLogP4.24
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
5-[(3-methoxy-5-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 81154925
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
CID 115980672

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline (CID 81152423) is 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline is COc1cc(CSc2cc(Br)ccc2N)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is LTIHYGMJHLHNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-20-12-5-9(4-11(7-12)17(18)19)8-21-14-6-10(15)2-3-13(14)16/h2-7H,8,16H2,1H3.
What are the key properties of 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline?
4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 369.24 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 81152423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).