2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine

C13H18BrNOS — CID 117238803

IUPAC2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine
SMILESNC(COc1cccc(Br)c1)C1CCSCC1
InChIInChI=1S/C13H18BrNOS/c14-11-2-1-3-12(8-11)16-9-13(15)10-4-6-17-7-5-10/h1-3,8,10,13H,4-7,9,15H2
InChIKeyNWLCLGPZFPDDDI-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.30
Rot. Bonds4

About 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine

2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine (PubChem CID 117238803) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine
PubChem CID117238803
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine
SMILESNC(COc1cccc(Br)c1)C1CCSCC1
InChIInChI=1S/C13H18BrNOS/c14-11-2-1-3-12(8-11)16-9-13(15)10-4-6-17-7-5-10/h1-3,8,10,13H,4-7,9,15H2
InChIKeyNWLCLGPZFPDDDI-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenoxy)-1-cyclobutylethanamine
CID 117245578
2-(3-bromophenoxy)-1-piperidin-4-ylethanamine
CID 117238821
2-pyridin-3-yloxy-1-(thian-4-yl)ethanamine
CID 117238951
3-[2-amino-2-(thiolan-3-yl)ethoxy]phenol
CID 117237357
1-cyclopropyl-2-(3-ethylphenoxy)ethanamine
CID 63907502
2-(3-bromophenyl)-2-(thian-4-yl)ethanamine
CID 83975336
1-cyclopentyl-2-(3-ethoxyphenoxy)ethanamine
CID 104749344
3-(2-amino-2-cyclobutylethoxy)phenol
CID 117245581
1-(3-bromophenoxy)-3-cyclopentylpropan-2-ol
CID 103160598
3-(3-bromophenoxy)-2-cyclobutylpropan-1-ol
CID 117245651
2-(3-chlorophenoxy)-1-(4-ethylcyclohexyl)ethanamine
CID 105155171
2-(3-fluorophenoxy)-1-(oxan-4-yl)ethanamine
CID 117238779

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine?
The IUPAC name of 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine (CID 117238803) is 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine is NC(COc1cccc(Br)c1)C1CCSCC1.
What is the InChIKey of 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine?
The InChIKey is NWLCLGPZFPDDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c14-11-2-1-3-12(8-11)16-9-13(15)10-4-6-17-7-5-10/h1-3,8,10,13H,4-7,9,15H2.
What are the key properties of 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine?
2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine has a molecular weight of 316.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine is sourced from PubChem (CID 117238803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).