2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine

C16H18BrNOS — CID 64653527

IUPAC2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine
SMILESCCC(C(N)c1ccccc1)S(=O)c1ccccc1Br
InChIInChI=1S/C16H18BrNOS/c1-2-14(16(18)12-8-4-3-5-9-12)20(19)15-11-7-6-10-13(15)17/h3-11,14,16H,2,18H2,1H3
InChIKeyJRKJSCHQPSNMMI-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.04
Rot. Bonds5

About 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine

2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine (PubChem CID 64653527) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine
PubChem CID64653527
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine
SMILESCCC(C(N)c1ccccc1)S(=O)c1ccccc1Br
InChIInChI=1S/C16H18BrNOS/c1-2-14(16(18)12-8-4-3-5-9-12)20(19)15-11-7-6-10-13(15)17/h3-11,14,16H,2,18H2,1H3
InChIKeyJRKJSCHQPSNMMI-UHFFFAOYSA-N
XLogP4.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-2-(1-phenylethylsulfinyl)benzene
CID 75512158
2-(4-methoxyphenyl)sulfinyl-1-phenylbutan-1-amine
CID 64657384
3-(2-bromophenyl)sulfinylbutan-1-amine
CID 81329150
2-[(2-chlorophenyl)methylsulfinyl]-1-phenylbutan-1-amine
CID 103290454
2-(cyclopentylmethylsulfinyl)-1-phenylbutan-1-amine
CID 64656085
(1S,2R)-1-phenylbutane-1,2-diamine
CID 10702186
3-(2-methylphenyl)sulfinylheptan-4-amine
CID 64656787
2-(2-bromophenyl)sulfinyl-1-(4-ethoxyphenyl)ethanamine
CID 64650785
2-[4-[(2-bromophenyl)sulfinylmethyl]phenyl]propanoic acid
CID 105346254
2-(3-bromophenyl)sulfinyl-1-phenylpropan-1-amine
CID 64659944
N-methyl-1-phenyl-2-propylsulfinylbutan-1-amine
CID 64651956
2-(2-bromophenyl)sulfanyl-1-phenylpropan-1-amine
CID 64612670

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine?
The IUPAC name of 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine (CID 64653527) is 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine?
The canonical SMILES for 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine is CCC(C(N)c1ccccc1)S(=O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine?
The InChIKey is JRKJSCHQPSNMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-2-14(16(18)12-8-4-3-5-9-12)20(19)15-11-7-6-10-13(15)17/h3-11,14,16H,2,18H2,1H3.
What are the key properties of 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine?
2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine has a molecular weight of 352.30 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfinyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64653527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).