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

C13H18BrNS — CID 107132275

IUPAC(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESC[C@H](NCC1CCSC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNS/c1-10(12-3-2-4-13(14)7-12)15-8-11-5-6-16-9-11/h2-4,7,10-11,15H,5-6,8-9H2,1H3/t10-,11?/m0/s1
InChIKeyWDADXQGNEFDYIO-VUWPPUDQSA-N
MW300.26 g/mol
LogP3.85
Rot. Bonds4

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

(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 107132275) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID107132275
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESC[C@H](NCC1CCSC1)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNS/c1-10(12-3-2-4-13(14)7-12)15-8-11-5-6-16-9-11/h2-4,7,10-11,15H,5-6,8-9H2,1H3/t10-,11?/m0/s1
InChIKeyWDADXQGNEFDYIO-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-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
(1S)-1-(3-bromophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81382309
(1S)-1-(3-bromophenyl)-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 81382312
(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132284
1-(3-chlorophenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115625455
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
(1R)-1-(3-bromophenyl)-N-(2-cyclopentylethyl)ethanamine
CID 98487940
3-propan-2-yl-N-(thiolan-3-ylmethyl)aniline
CID 107131296
(1R)-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-(3-bromophenyl)ethanamine
CID 81382032
1-(6-methoxynaphthalen-2-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107166080
1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 54949073
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165903

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine (CID 107132275) is (1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine is C[C@H](NCC1CCSC1)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is WDADXQGNEFDYIO-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H18BrNS/c1-10(12-3-2-4-13(14)7-12)15-8-11-5-6-16-9-11/h2-4,7,10-11,15H,5-6,8-9H2,1H3/t10-,11?/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine?
(1S)-1-(3-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-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 107132275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).