1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine

C9H14BrNS — CID 169263026

IUPAC1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine
SMILESCC1=C(Br)SC(C(C)N)=CC1C
InChIInChI=1S/C9H14BrNS/c1-5-4-8(7(3)11)12-9(10)6(5)2/h4-5,7H,11H2,1-3H3
InChIKeyYTBXOQGGWMGULK-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.23
Rot. Bonds1

About 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine

1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine (PubChem CID 169263026) has the molecular formula C9H14BrNS and a molecular weight of 248.19 g/mol. Its IUPAC name is 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine.

Molecular Properties

Compound Name1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine
PubChem CID169263026
Molecular FormulaC9H14BrNS
Molecular Weight248.19 g/mol
Exact Mass247.00
IUPAC Name1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine
SMILESCC1=C(Br)SC(C(C)N)=CC1C
InChIInChI=1S/C9H14BrNS/c1-5-4-8(7(3)11)12-9(10)6(5)2/h4-5,7H,11H2,1-3H3
InChIKeyYTBXOQGGWMGULK-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine?
The IUPAC name of 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine (CID 169263026) is 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine.
What is the SMILES notation for 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine?
The canonical SMILES for 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine is CC1=C(Br)SC(C(C)N)=CC1C.
What is the InChIKey of 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine?
The InChIKey is YTBXOQGGWMGULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNS/c1-5-4-8(7(3)11)12-9(10)6(5)2/h4-5,7H,11H2,1-3H3.
What are the key properties of 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine?
1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine has a molecular weight of 248.19 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4,5-dimethyl-4H-thiopyran-2-yl)ethanamine is sourced from PubChem (CID 169263026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).