2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine

C12H16BrNS — CID 105087716

IUPAC2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine
SMILESNC(Cc1ccccc1Br)C1CCSC1
InChIInChI=1S/C12H16BrNS/c13-11-4-2-1-3-9(11)7-12(14)10-5-6-15-8-10/h1-4,10,12H,5-8,14H2
InChIKeyAKYHYZCRVAIXME-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.07
Rot. Bonds3

About 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine

2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine (PubChem CID 105087716) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine
PubChem CID105087716
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine
SMILESNC(Cc1ccccc1Br)C1CCSC1
InChIInChI=1S/C12H16BrNS/c13-11-4-2-1-3-9(11)7-12(14)10-5-6-15-8-10/h1-4,10,12H,5-8,14H2
InChIKeyAKYHYZCRVAIXME-UHFFFAOYSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-naphthalen-1-yl-1-(thiolan-3-yl)ethanamine
CID 105131271
2-(2-bromophenyl)-1-(4,4-dimethylcyclohexyl)ethanamine
CID 65391214
2-(2-bromophenyl)-1-(4,4-difluorocyclohexyl)ethanamine
CID 105087726
2-(2-bromophenyl)-1-(thiolan-2-yl)ethanamine
CID 80623175
2-(2,5-dimethylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105101180
2-(2,4-difluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105117558
2-(4-iodophenyl)-1-(thiolan-3-yl)ethanamine
CID 105151993
2-(2-chloro-4-fluorophenyl)-1-(thiolan-3-yl)ethanamine
CID 105133425
2-(2-amino-2-cyclopropylethyl)phenol
CID 83827756
[2-(2-bromo-4-fluorophenyl)-1-(thiolan-3-yl)ethyl]hydrazine
CID 105296758
[2-(2-bromophenyl)-1-cyclohexylethyl]hydrazine
CID 105201966
[2-(2-bromophenyl)-1-(4-butylcyclohexyl)ethyl]hydrazine
CID 105283853

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine?
The IUPAC name of 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine (CID 105087716) is 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine.
What is the SMILES notation for 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine?
The canonical SMILES for 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine is NC(Cc1ccccc1Br)C1CCSC1.
What is the InChIKey of 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine?
The InChIKey is AKYHYZCRVAIXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-11-4-2-1-3-9(11)7-12(14)10-5-6-15-8-10/h1-4,10,12H,5-8,14H2.
What are the key properties of 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine?
2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine has a molecular weight of 286.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-(thiolan-3-yl)ethanamine is sourced from PubChem (CID 105087716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).