2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine

C16H25N3S — CID 67853335

IUPAC2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine
SMILESCCCCCCSc1nccnc1C1=CCCNC1C
InChIInChI=1S/C16H25N3S/c1-3-4-5-6-12-20-16-15(18-10-11-19-16)14-8-7-9-17-13(14)2/h8,10-11,13,17H,3-7,9,12H2,1-2H3
InChIKeyJLGSNMHHUUCHML-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.91
Rot. Bonds7

About 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine

2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine (PubChem CID 67853335) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine.

Molecular Properties

Compound Name2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine
PubChem CID67853335
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine
SMILESCCCCCCSc1nccnc1C1=CCCNC1C
InChIInChI=1S/C16H25N3S/c1-3-4-5-6-12-20-16-15(18-10-11-19-16)14-8-7-9-17-13(14)2/h8,10-11,13,17H,3-7,9,12H2,1-2H3
InChIKeyJLGSNMHHUUCHML-UHFFFAOYSA-N
XLogP3.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine?
The IUPAC name of 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine (CID 67853335) is 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine.
What is the SMILES notation for 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine?
The canonical SMILES for 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine is CCCCCCSc1nccnc1C1=CCCNC1C.
What is the InChIKey of 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine?
The InChIKey is JLGSNMHHUUCHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-3-4-5-6-12-20-16-15(18-10-11-19-16)14-8-7-9-17-13(14)2/h8,10-11,13,17H,3-7,9,12H2,1-2H3.
What are the key properties of 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine?
2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine has a molecular weight of 291.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-3-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)pyrazine is sourced from PubChem (CID 67853335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).