(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine

C13H18BrNS — CID 107132284

IUPAC(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESC[C@H](NCC1CCSC1)c1ccccc1Br
InChIInChI=1S/C13H18BrNS/c1-10(12-4-2-3-5-13(12)14)15-8-11-6-7-16-9-11/h2-5,10-11,15H,6-9H2,1H3/t10-,11?/m0/s1
InChIKeyFNVSRLROHVUWJI-VUWPPUDQSA-N
MW300.26 g/mol
LogP3.85
Rot. Bonds4

About (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine

(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 107132284) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID107132284
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESC[C@H](NCC1CCSC1)c1ccccc1Br
InChIInChI=1S/C13H18BrNS/c1-10(12-4-2-3-5-13(12)14)15-8-11-6-7-16-9-11/h2-5,10-11,15H,6-9H2,1H3/t10-,11?/m0/s1
InChIKeyFNVSRLROHVUWJI-VUWPPUDQSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-N-(thian-3-ylmethyl)ethanamine
CID 114282776
1-(2-bromophenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115625440
(1R)-1-(2-bromophenyl)-N-(cyclohexylmethyl)ethanamine
CID 81383462
(1R)-1-(2-bromophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81378377
4-[[1-(2-bromophenyl)ethylamino]methyl]cyclohexan-1-ol
CID 114146962
(1S)-1-(2-bromophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 81383485
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275
1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131699
(1R)-1-(2-bromophenyl)-N-[(1-methylpiperidin-3-yl)methyl]ethanamine
CID 81379189
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
5-methyl-2-[1-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107295152

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine (CID 107132284) is (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine is C[C@H](NCC1CCSC1)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is FNVSRLROHVUWJI-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-10(12-4-2-3-5-13(12)14)15-8-11-6-7-16-9-11/h2-5,10-11,15H,6-9H2,1H3/t10-,11?/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine has a molecular weight of 300.26 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 107132284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).