3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde

C6H6ClN3O2S — CID 57154205

IUPAC3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde
SMILESCSOc1nc(N)c(C=O)nc1Cl
InChIInChI=1S/C6H6ClN3O2S/c1-13-12-6-4(7)9-3(2-11)5(8)10-6/h2H,1H3,(H2,8,10)
InChIKeyYNAVCCQNSMMUPE-UHFFFAOYSA-N
MW219.65 g/mol
LogP1.18
Rot. Bonds3

About 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde

3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde (PubChem CID 57154205) has the molecular formula C6H6ClN3O2S and a molecular weight of 219.65 g/mol. Its IUPAC name is 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde
PubChem CID57154205
Molecular FormulaC6H6ClN3O2S
Molecular Weight219.65 g/mol
Exact Mass218.99
IUPAC Name3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde
SMILESCSOc1nc(N)c(C=O)nc1Cl
InChIInChI=1S/C6H6ClN3O2S/c1-13-12-6-4(7)9-3(2-11)5(8)10-6/h2H,1H3,(H2,8,10)
InChIKeyYNAVCCQNSMMUPE-UHFFFAOYSA-N
XLogP1.18
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde?
The IUPAC name of 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde (CID 57154205) is 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde.
What is the SMILES notation for 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde?
The canonical SMILES for 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde is CSOc1nc(N)c(C=O)nc1Cl.
What is the InChIKey of 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde?
The InChIKey is YNAVCCQNSMMUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2S/c1-13-12-6-4(7)9-3(2-11)5(8)10-6/h2H,1H3,(H2,8,10).
What are the key properties of 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde?
3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde has a molecular weight of 219.65 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-methylsulfanyloxypyrazine-2-carbaldehyde is sourced from PubChem (CID 57154205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).