(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine

C11H16BrNOS — CID 104863285

IUPAC(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
SMILESCSCCOc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C11H16BrNOS/c1-8(13)10-7-9(12)3-4-11(10)14-5-6-15-2/h3-4,7-8H,5-6,13H2,1-2H3/t8-/m0/s1
InChIKeyBNKUXZPNXAKJKF-QMMMGPOBSA-N
MW290.23 g/mol
LogP3.21
Rot. Bonds5

About (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine

(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine (PubChem CID 104863285) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
PubChem CID104863285
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
SMILESCSCCOc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C11H16BrNOS/c1-8(13)10-7-9(12)3-4-11(10)14-5-6-15-2/h3-4,7-8H,5-6,13H2,1-2H3/t8-/m0/s1
InChIKeyBNKUXZPNXAKJKF-QMMMGPOBSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 102946275
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(1R)-1-[5-bromo-2-(3-methylsulfanylpropoxy)phenyl]ethanol
CID 104863612
(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
CID 104805228
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
CID 104893814
(1R)-1-[5-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 78937362
3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
CID 55191169

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine (CID 104863285) is (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine is CSCCOc1ccc(Br)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine?
The InChIKey is BNKUXZPNXAKJKF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-8(13)10-7-9(12)3-4-11(10)14-5-6-15-2/h3-4,7-8H,5-6,13H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine?
(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine has a molecular weight of 290.23 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine is sourced from PubChem (CID 104863285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).