O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate

C9H12N2OS — CID 57450191

IUPACO-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate
SMILESCOC(=S)Cc1nc(C)cnc1C
InChIInChI=1S/C9H12N2OS/c1-6-5-10-7(2)8(11-6)4-9(13)12-3/h5H,4H2,1-3H3
InChIKeyNUNAOQWCBHKKNV-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.61
Rot. Bonds2

About O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate

O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate (PubChem CID 57450191) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate.

Molecular Properties

Compound NameO-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate
PubChem CID57450191
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC NameO-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate
SMILESCOC(=S)Cc1nc(C)cnc1C
InChIInChI=1S/C9H12N2OS/c1-6-5-10-7(2)8(11-6)4-9(13)12-3/h5H,4H2,1-3H3
InChIKeyNUNAOQWCBHKKNV-UHFFFAOYSA-N
XLogP1.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate?
The IUPAC name of O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate (CID 57450191) is O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate.
What is the SMILES notation for O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate?
The canonical SMILES for O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate is COC(=S)Cc1nc(C)cnc1C.
What is the InChIKey of O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate?
The InChIKey is NUNAOQWCBHKKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-6-5-10-7(2)8(11-6)4-9(13)12-3/h5H,4H2,1-3H3.
What are the key properties of O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate?
O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate has a molecular weight of 196.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(3,6-dimethylpyrazin-2-yl)ethanethioate is sourced from PubChem (CID 57450191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).