1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine

C12H18BrNOS2 — CID 55142266

IUPAC1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine
SMILESCC(N)C(SC1CCOCC1)c1ccc(Br)s1
InChIInChI=1S/C12H18BrNOS2/c1-8(14)12(10-2-3-11(13)17-10)16-9-4-6-15-7-5-9/h2-3,8-9,12H,4-7,14H2,1H3
InChIKeyWSLHUBGJLDQWIW-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.81
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine

1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine (PubChem CID 55142266) has the molecular formula C12H18BrNOS2 and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine
PubChem CID55142266
Molecular FormulaC12H18BrNOS2
Molecular Weight336.32 g/mol
Exact Mass335.00
IUPAC Name1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine
SMILESCC(N)C(SC1CCOCC1)c1ccc(Br)s1
InChIInChI=1S/C12H18BrNOS2/c1-8(14)12(10-2-3-11(13)17-10)16-9-4-6-15-7-5-9/h2-3,8-9,12H,4-7,14H2,1H3
InChIKeyWSLHUBGJLDQWIW-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine (CID 55142266) is 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine is CC(N)C(SC1CCOCC1)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine?
The InChIKey is WSLHUBGJLDQWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS2/c1-8(14)12(10-2-3-11(13)17-10)16-9-4-6-15-7-5-9/h2-3,8-9,12H,4-7,14H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine?
1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine has a molecular weight of 336.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-1-(oxan-4-ylsulfanyl)propan-2-amine is sourced from PubChem (CID 55142266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).