3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine

C11H19N3OS — CID 115894563

IUPAC3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1cnccn1
InChIInChI=1S/C11H19N3OS/c1-9(16(3)15)4-5-13-10(2)11-8-12-6-7-14-11/h6-10,13H,4-5H2,1-3H3
InChIKeyQZMBBKRRJKPPKK-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.28
Rot. Bonds6

About 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine

3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine (PubChem CID 115894563) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine
PubChem CID115894563
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine
SMILESCC(NCCC(C)S(C)=O)c1cnccn1
InChIInChI=1S/C11H19N3OS/c1-9(16(3)15)4-5-13-10(2)11-8-12-6-7-14-11/h6-10,13H,4-5H2,1-3H3
InChIKeyQZMBBKRRJKPPKK-UHFFFAOYSA-N
XLogP1.28
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine (CID 115894563) is 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine is CC(NCCC(C)S(C)=O)c1cnccn1.
What is the InChIKey of 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine?
The InChIKey is QZMBBKRRJKPPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-9(16(3)15)4-5-13-10(2)11-8-12-6-7-14-11/h6-10,13H,4-5H2,1-3H3.
What are the key properties of 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine?
3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-(1-pyrazin-2-ylethyl)butan-1-amine is sourced from PubChem (CID 115894563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).