O-methyl 2-pyrazin-2-ylethanethioate

C7H8N2OS — CID 87853885

IUPACO-methyl 2-pyrazin-2-ylethanethioate
SMILESCOC(=S)Cc1cnccn1
InChIInChI=1S/C7H8N2OS/c1-10-7(11)4-6-5-8-2-3-9-6/h2-3,5H,4H2,1H3
InChIKeyQSKJIQNEKNNWBQ-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.99
Rot. Bonds2

About O-methyl 2-pyrazin-2-ylethanethioate

O-methyl 2-pyrazin-2-ylethanethioate (PubChem CID 87853885) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is O-methyl 2-pyrazin-2-ylethanethioate.

Molecular Properties

Compound NameO-methyl 2-pyrazin-2-ylethanethioate
PubChem CID87853885
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC NameO-methyl 2-pyrazin-2-ylethanethioate
SMILESCOC(=S)Cc1cnccn1
InChIInChI=1S/C7H8N2OS/c1-10-7(11)4-6-5-8-2-3-9-6/h2-3,5H,4H2,1H3
InChIKeyQSKJIQNEKNNWBQ-UHFFFAOYSA-N
XLogP0.99
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-di(pyrazin-2-yl)butane-2,3-dione
CID 57316761
2-pyrazin-2-ylacetic acid
CID 19797048
N-(2-methoxyethyl)-2-pyrazin-2-ylethanamine
CID 63969445
1-(2-amino-4-pyrazin-2-ylbutyl)-3-methylthiourea
CID 57133698
2-(iodomethyl)pyrazine
CID 21189711
methyl 3-methyl-2-(pyrazin-2-ylmethylamino)butanoate
CID 62761624
2,2-diethoxy-N-(pyrazin-2-ylmethyl)ethanamine
CID 79548304
methyl 2-amino-3-(pyrazin-2-ylmethylsulfonyl)propanoate
CID 68865576
1-[methyl(pyrazin-2-ylmethyl)amino]propan-2-ol
CID 62333203
2-(pyrazin-2-ylmethylamino)propan-1-ol
CID 62761626
1-(4-methoxyphenyl)-N-(pyrazin-2-ylmethyl)methanamine
CID 62761074
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-pyrazin-2-ylethanethioate?
The IUPAC name of O-methyl 2-pyrazin-2-ylethanethioate (CID 87853885) is O-methyl 2-pyrazin-2-ylethanethioate.
What is the SMILES notation for O-methyl 2-pyrazin-2-ylethanethioate?
The canonical SMILES for O-methyl 2-pyrazin-2-ylethanethioate is COC(=S)Cc1cnccn1.
What is the InChIKey of O-methyl 2-pyrazin-2-ylethanethioate?
The InChIKey is QSKJIQNEKNNWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-10-7(11)4-6-5-8-2-3-9-6/h2-3,5H,4H2,1H3.
What are the key properties of O-methyl 2-pyrazin-2-ylethanethioate?
O-methyl 2-pyrazin-2-ylethanethioate has a molecular weight of 168.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-pyrazin-2-ylethanethioate is sourced from PubChem (CID 87853885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).