[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine

C15H16BrNOS — CID 55119672

IUPAC[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCSc1cccc(Br)c1
InChIInChI=1S/C15H16BrNOS/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10H,8-9,11,17H2
InChIKeyQKNFQESMBGMHCH-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.08
Rot. Bonds6

About [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine

[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine (PubChem CID 55119672) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine
PubChem CID55119672
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine
SMILESNCc1ccccc1OCCSc1cccc(Br)c1
InChIInChI=1S/C15H16BrNOS/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10H,8-9,11,17H2
InChIKeyQKNFQESMBGMHCH-UHFFFAOYSA-N
XLogP4.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 63538953
[2-[2-(2,4-dibromophenoxy)ethoxy]phenyl]methanamine
CID 64718432
[2-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64699066
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
CID 62804971
[2-(3-bromophenoxy)phenyl]methanamine
CID 28966197
2-(4-bromophenoxy)ethanamine;2-(3-bromophenyl)sulfanylethanamine
CID 70205457
5-bromo-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222273
4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62935735
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The IUPAC name of [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine (CID 55119672) is [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine.
What is the SMILES notation for [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The canonical SMILES for [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine is NCc1ccccc1OCCSc1cccc(Br)c1.
What is the InChIKey of [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The InChIKey is QKNFQESMBGMHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c16-13-5-3-6-14(10-13)19-9-8-18-15-7-2-1-4-12(15)11-17/h1-7,10H,8-9,11,17H2.
What are the key properties of [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine?
[2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine has a molecular weight of 338.27 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-bromophenyl)sulfanylethoxy]phenyl]methanamine is sourced from PubChem (CID 55119672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).