(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine

C11H16BrNOS — CID 131603717

IUPAC(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine
SMILESCc1cc([C@@H](N)C2CCOCC2)sc1Br
InChIInChI=1S/C11H16BrNOS/c1-7-6-9(15-11(7)12)10(13)8-2-4-14-5-3-8/h6,8,10H,2-5,13H2,1H3/t10-/m0/s1
InChIKeyOPLYOLFZEYORRK-JTQLQIEISA-N
MW290.23 g/mol
LogP3.25
Rot. Bonds2

About (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine

(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine (PubChem CID 131603717) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine
PubChem CID131603717
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine
SMILESCc1cc([C@@H](N)C2CCOCC2)sc1Br
InChIInChI=1S/C11H16BrNOS/c1-7-6-9(15-11(7)12)10(13)8-2-4-14-5-3-8/h6,8,10H,2-5,13H2,1H3/t10-/m0/s1
InChIKeyOPLYOLFZEYORRK-JTQLQIEISA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-4-methylthiophen-2-yl)-cyclobutylmethanamine
CID 79996891
(R)-(5-bromo-4-methylthiophen-2-yl)-cyclopentylmethanamine;hydrochloride
CID 171203283
(R)-(5-bromo-4-methylthiophen-2-yl)-cyclohexylmethanamine
CID 171203284
(R)-(5-bromo-4-methylthiophen-2-yl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314278
1-[(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methyl]piperazine
CID 171276314
(S)-(5-bromothiophen-2-yl)-(oxan-4-yl)methanamine;hydrochloride
CID 171240660
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine
CID 130055202
(5-bromo-4-methylthiophen-2-yl)-(3-methylsulfonylcyclohexyl)methanamine
CID 105014349
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine;hydrochloride
CID 171203275
cyclobutyl-(4,5-dibromothiophen-2-yl)methanamine
CID 80533020
cyclopentyl-(4,5-dimethylthiophen-2-yl)methanamine
CID 115778964
(S)-(4,5-dimethylfuran-2-yl)-(oxan-4-yl)methanamine
CID 131503128

Frequently Asked Questions

What is the IUPAC name of (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine (CID 131603717) is (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine is Cc1cc([C@@H](N)C2CCOCC2)sc1Br.
What is the InChIKey of (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine?
The InChIKey is OPLYOLFZEYORRK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-7-6-9(15-11(7)12)10(13)8-2-4-14-5-3-8/h6,8,10H,2-5,13H2,1H3/t10-/m0/s1.
What are the key properties of (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine?
(S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine has a molecular weight of 290.23 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-bromo-4-methylthiophen-2-yl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 131603717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).