6-ethylsulfanylpyrazine-2-carboxylate

C7H7N2O2S- — CID 6946541

IUPAC6-ethylsulfanylpyrazine-2-carboxylate
SMILESCCSc1cncc(C(=O)[O-])n1
InChIInChI=1S/C7H8N2O2S/c1-2-12-6-4-8-3-5(9-6)7(10)11/h3-4H,2H2,1H3,(H,10,11)/p-1
InChIKeyFRMBIAOUEAWTMH-UHFFFAOYSA-M
MW183.21 g/mol
LogP-0.05
Rot. Bonds3

About 6-ethylsulfanylpyrazine-2-carboxylate

6-ethylsulfanylpyrazine-2-carboxylate (PubChem CID 6946541) has the molecular formula C7H7N2O2S- and a molecular weight of 183.21 g/mol. Its IUPAC name is 6-ethylsulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Name6-ethylsulfanylpyrazine-2-carboxylate
PubChem CID6946541
Molecular FormulaC7H7N2O2S-
Molecular Weight183.21 g/mol
Exact Mass183.02
IUPAC Name6-ethylsulfanylpyrazine-2-carboxylate
SMILESCCSc1cncc(C(=O)[O-])n1
InChIInChI=1S/C7H8N2O2S/c1-2-12-6-4-8-3-5(9-6)7(10)11/h3-4H,2H2,1H3,(H,10,11)/p-1
InChIKeyFRMBIAOUEAWTMH-UHFFFAOYSA-M
XLogP-0.05
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanylpyrazine-2-carboxylate?
The IUPAC name of 6-ethylsulfanylpyrazine-2-carboxylate (CID 6946541) is 6-ethylsulfanylpyrazine-2-carboxylate.
What is the SMILES notation for 6-ethylsulfanylpyrazine-2-carboxylate?
The canonical SMILES for 6-ethylsulfanylpyrazine-2-carboxylate is CCSc1cncc(C(=O)[O-])n1.
What is the InChIKey of 6-ethylsulfanylpyrazine-2-carboxylate?
The InChIKey is FRMBIAOUEAWTMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8N2O2S/c1-2-12-6-4-8-3-5(9-6)7(10)11/h3-4H,2H2,1H3,(H,10,11)/p-1.
What are the key properties of 6-ethylsulfanylpyrazine-2-carboxylate?
6-ethylsulfanylpyrazine-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 6946541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).