[2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium

C15H17BrNSSe+ — CID 154066792

IUPAC[2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium
SMILESC[Se+](C)Cc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C15H17BrNSSe/c1-19(2)10-11-5-3-4-6-14(11)18-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3/q+1
InChIKeyHNJKIPGGWIHGAL-UHFFFAOYSA-N
MW402.24 g/mol
LogP5.02
Rot. Bonds4

About [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium

[2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium (PubChem CID 154066792) has the molecular formula C15H17BrNSSe+ and a molecular weight of 402.24 g/mol. Its IUPAC name is [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium.

Molecular Properties

Compound Name[2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium
PubChem CID154066792
Molecular FormulaC15H17BrNSSe+
Molecular Weight402.24 g/mol
Exact Mass401.94
IUPAC Name[2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium
SMILESC[Se+](C)Cc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C15H17BrNSSe/c1-19(2)10-11-5-3-4-6-14(11)18-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3/q+1
InChIKeyHNJKIPGGWIHGAL-UHFFFAOYSA-N
XLogP5.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.24
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
5-bromo-2-(2,4-difluorophenyl)sulfanylaniline
CID 43345448
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 43438726
[5-bromo-2-(2-chlorophenyl)sulfanylphenyl]methanamine
CID 114893814
5-ethyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
CID 11346324
5-bromo-2-thiophen-2-ylsulfanylaniline
CID 28602794
5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
CID 11266076
5-bromo-2-(phenylmethoxymethylsulfanyl)aniline
CID 102939764
3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile
CID 90798884
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029
5-bromo-2-[(5-bromofuran-2-yl)methylsulfanyl]aniline
CID 43306013

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium?
The IUPAC name of [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium (CID 154066792) is [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium.
What is the SMILES notation for [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium?
The canonical SMILES for [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium is C[Se+](C)Cc1ccccc1Sc1ccc(Br)cc1N.
What is the InChIKey of [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium?
The InChIKey is HNJKIPGGWIHGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrNSSe/c1-19(2)10-11-5-3-4-6-14(11)18-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3/q+1.
What are the key properties of [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium?
[2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium has a molecular weight of 402.24 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium is sourced from PubChem (CID 154066792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).