4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline

C14H14BrNOS — CID 79822264

IUPAC4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCc1ccccc1Br
InChIInChI=1S/C14H14BrNOS/c1-17-13-8-11(16)6-7-14(13)18-9-10-4-2-3-5-12(10)15/h2-8H,9,16H2,1H3
InChIKeyAXAZJEIDWOPKRG-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.33
Rot. Bonds4

About 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline

4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline (PubChem CID 79822264) has the molecular formula C14H14BrNOS and a molecular weight of 324.24 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
PubChem CID79822264
Molecular FormulaC14H14BrNOS
Molecular Weight324.24 g/mol
Exact Mass323.00
IUPAC Name4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1SCc1ccccc1Br
InChIInChI=1S/C14H14BrNOS/c1-17-13-8-11(16)6-7-14(13)18-9-10-4-2-3-5-12(10)15/h2-8H,9,16H2,1H3
InChIKeyAXAZJEIDWOPKRG-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

2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
3-methoxy-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79830804
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]aniline
CID 43249092
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-3-methoxyaniline
CID 79829816
(2-bromophenyl)methyl 4-amino-2-methoxybenzoate
CID 82832102

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline?
The IUPAC name of 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline (CID 79822264) is 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline?
The canonical SMILES for 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline is COc1cc(N)ccc1SCc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline?
The InChIKey is AXAZJEIDWOPKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNOS/c1-17-13-8-11(16)6-7-14(13)18-9-10-4-2-3-5-12(10)15/h2-8H,9,16H2,1H3.
What are the key properties of 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline?
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline 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 4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline is sourced from PubChem (CID 79822264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).