2-(3-bromophenyl)-2-(thian-4-yl)ethanamine

C13H18BrNS — CID 83975336

IUPAC2-(3-bromophenyl)-2-(thian-4-yl)ethanamine
SMILESNCC(c1cccc(Br)c1)C1CCSCC1
InChIInChI=1S/C13H18BrNS/c14-12-3-1-2-11(8-12)13(9-15)10-4-6-16-7-5-10/h1-3,8,10,13H,4-7,9,15H2
InChIKeyVDUJIXKQJDXTGU-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.63
Rot. Bonds3

About 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine

2-(3-bromophenyl)-2-(thian-4-yl)ethanamine (PubChem CID 83975336) has the molecular formula C13H18BrNS and a molecular weight of 300.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(thian-4-yl)ethanamine
PubChem CID83975336
Molecular FormulaC13H18BrNS
Molecular Weight300.26 g/mol
Exact Mass299.03
IUPAC Name2-(3-bromophenyl)-2-(thian-4-yl)ethanamine
SMILESNCC(c1cccc(Br)c1)C1CCSCC1
InChIInChI=1S/C13H18BrNS/c14-12-3-1-2-11(8-12)13(9-15)10-4-6-16-7-5-10/h1-3,8,10,13H,4-7,9,15H2
InChIKeyVDUJIXKQJDXTGU-UHFFFAOYSA-N
XLogP3.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(3-bromophenyl)-1-cyclopropylpropan-1-ol
CID 65187659
N-[2-(3-bromophenyl)-2-cyclopropylethyl]propan-1-amine
CID 104819486
2-(3-bromophenoxy)-1-(thian-4-yl)ethanamine
CID 117238803
2-cyclopropyl-2-phenylethanamine;hydrochloride
CID 57365234
2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine
CID 83973833
(3-bromophenyl)-cyclopropylmethanamine;hydrochloride
CID 166600425
3-(3-bromophenyl)-3-cyclobutylpropanal
CID 115049694
1-(3-bromophenyl)-3-(thian-4-yl)propan-2-amine
CID 105089697
2-pyridin-2-yl-2-(thian-4-yl)ethanamine
CID 83822942
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275
2-(3-bromo-4-methoxyphenyl)-2-cyclopropylethanamine
CID 82093055
2-cyclopropyl-2-(4-fluoro-3-methylphenyl)ethanamine
CID 55269434

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine (CID 83975336) is 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine is NCC(c1cccc(Br)c1)C1CCSCC1.
What is the InChIKey of 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine?
The InChIKey is VDUJIXKQJDXTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNS/c14-12-3-1-2-11(8-12)13(9-15)10-4-6-16-7-5-10/h1-3,8,10,13H,4-7,9,15H2.
What are the key properties of 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine?
2-(3-bromophenyl)-2-(thian-4-yl)ethanamine has a molecular weight of 300.26 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(thian-4-yl)ethanamine is sourced from PubChem (CID 83975336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).