(1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine

C15H16BrNS — CID 114069502

IUPAC(1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine
SMILESC[C@@H](N)c1ccc(SCc2ccccc2)cc1Br
InChIInChI=1S/C15H16BrNS/c1-11(17)14-8-7-13(9-15(14)16)18-10-12-5-3-2-4-6-12/h2-9,11H,10,17H2,1H3/t11-/m1/s1
InChIKeyGPJKUMQTZZZZNZ-LLVKDONJSA-N
MW322.27 g/mol
LogP4.76
Rot. Bonds4

About (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine

(1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine (PubChem CID 114069502) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine
PubChem CID114069502
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name(1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine
SMILESC[C@@H](N)c1ccc(SCc2ccccc2)cc1Br
InChIInChI=1S/C15H16BrNS/c1-11(17)14-8-7-13(9-15(14)16)18-10-12-5-3-2-4-6-12/h2-9,11H,10,17H2,1H3/t11-/m1/s1
InChIKeyGPJKUMQTZZZZNZ-LLVKDONJSA-N
XLogP4.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[4-(1-aminoethyl)-3-bromophenyl]sulfanylpropanoate
CID 114069527
4-benzylsulfanyl-2-propan-2-yloxyaniline
CID 83002704
1-(6-benzylsulfanyl-4-methyl-3-pyridinyl)ethanamine
CID 102545480
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449
5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane
CID 144706546
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
CID 3090418
5-benzylsulfanyl-1-(1-fluoroethyl)indazole
CID 156875685
(1S)-1-[2-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 114069537
1-(5-benzylsulfanyl-2-propan-2-yloxyphenyl)-N,N-dimethylmethanamine
CID 177043052
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
1-benzylsulfanyl-2-propan-2-ylbenzene
CID 54415712

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine?
The IUPAC name of (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine (CID 114069502) is (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine.
What is the SMILES notation for (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine?
The canonical SMILES for (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine is C[C@@H](N)c1ccc(SCc2ccccc2)cc1Br.
What is the InChIKey of (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine?
The InChIKey is GPJKUMQTZZZZNZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-11(17)14-8-7-13(9-15(14)16)18-10-12-5-3-2-4-6-12/h2-9,11H,10,17H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine?
(1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine has a molecular weight of 322.27 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-benzylsulfanyl-2-bromophenyl)ethanamine is sourced from PubChem (CID 114069502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).