3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline

C14H14BrNOS — CID 79133877

IUPAC3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(Br)cc1CSc1cccc(N)c1
InChIInChI=1S/C14H14BrNOS/c1-17-14-6-5-11(15)7-10(14)9-18-13-4-2-3-12(16)8-13/h2-8H,9,16H2,1H3
InChIKeyYVAWLLFUMQTPMG-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.33
Rot. Bonds4

About 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline (PubChem CID 79133877) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
PubChem CID79133877
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
SMILESCOc1ccc(Br)cc1CSc1cccc(N)c1
InChIInChI=1S/C14H14BrNOS/c1-17-14-6-5-11(15)7-10(14)9-18-13-4-2-3-12(16)8-13/h2-8H,9,16H2,1H3
InChIKeyYVAWLLFUMQTPMG-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891
6-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 54971788
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485
3-[(4-fluorophenyl)sulfanylmethyl]-4-methoxyaniline
CID 43134707
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene
CID 55137803
5-bromo-2-[(2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43305831
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbenzamide
CID 60938045
N-[4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]phenyl]acetamide
CID 8819584
4-[(5-bromo-2-methoxyphenyl)methyl]aniline
CID 116925979
3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline
CID 104798026
2-bromo-4-[(3-bromophenyl)sulfanylmethyl]-1-methoxybenzene
CID 63458320
4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline (CID 79133877) is 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline is COc1ccc(Br)cc1CSc1cccc(N)c1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline?
The InChIKey is YVAWLLFUMQTPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-17-14-6-5-11(15)7-10(14)9-18-13-4-2-3-12(16)8-13/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline?
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline has a molecular weight of 324.24 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79133877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).