2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine

C12H20N2O2S — CID 166951608

IUPAC2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine
SMILESCOc1ncc(CSC(C)C(C)C)nc1OC
InChIInChI=1S/C12H20N2O2S/c1-8(2)9(3)17-7-10-6-13-11(15-4)12(14-10)16-5/h6,8-9H,7H2,1-5H3
InChIKeyNLKQSUPMLDYVCG-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.77
Rot. Bonds6

About 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine

2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine (PubChem CID 166951608) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine.

Molecular Properties

Compound Name2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine
PubChem CID166951608
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine
SMILESCOc1ncc(CSC(C)C(C)C)nc1OC
InChIInChI=1S/C12H20N2O2S/c1-8(2)9(3)17-7-10-6-13-11(15-4)12(14-10)16-5/h6,8-9H,7H2,1-5H3
InChIKeyNLKQSUPMLDYVCG-UHFFFAOYSA-N
XLogP2.77
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine?
The IUPAC name of 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine (CID 166951608) is 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine.
What is the SMILES notation for 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine?
The canonical SMILES for 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine is COc1ncc(CSC(C)C(C)C)nc1OC.
What is the InChIKey of 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine?
The InChIKey is NLKQSUPMLDYVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(2)9(3)17-7-10-6-13-11(15-4)12(14-10)16-5/h6,8-9H,7H2,1-5H3.
What are the key properties of 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine?
2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine has a molecular weight of 256.37 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(3-methylbutan-2-ylsulfanylmethyl)pyrazine is sourced from PubChem (CID 166951608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).