5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline

C15H16BrNO2S — CID 43305831

IUPAC5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(OC)c(CSc2ccc(Br)cc2N)c1
InChIInChI=1S/C15H16BrNO2S/c1-18-12-4-5-14(19-2)10(7-12)9-20-15-6-3-11(16)8-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeySRUCQWNNDCOODA-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.34
Rot. Bonds5

About 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline

5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline (PubChem CID 43305831) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
PubChem CID43305831
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(OC)c(CSc2ccc(Br)cc2N)c1
InChIInChI=1S/C15H16BrNO2S/c1-18-12-4-5-14(19-2)10(7-12)9-20-15-6-3-11(16)8-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeySRUCQWNNDCOODA-UHFFFAOYSA-N
XLogP4.34
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79148966
4-chloro-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 79527794
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
2-[(2,5-dimethoxyphenyl)methylsulfanyl]phenol
CID 62000126
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methoxyaniline
CID 79518823
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877
5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43249092
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline (CID 43305831) is 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline is COc1ccc(OC)c(CSc2ccc(Br)cc2N)c1.
What is the InChIKey of 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline?
The InChIKey is SRUCQWNNDCOODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-18-12-4-5-14(19-2)10(7-12)9-20-15-6-3-11(16)8-13(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline?
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline has a molecular weight of 354.27 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 43305831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).