3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile

C9H11N3OS — CID 66009684

IUPAC3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile
SMILESCC(CO)CSc1nccnc1C#N
InChIInChI=1S/C9H11N3OS/c1-7(5-13)6-14-9-8(4-10)11-2-3-12-9/h2-3,7,13H,5-6H2,1H3
InChIKeySMRFWTZXIAWZDJ-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.07
Rot. Bonds4

About 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile

3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile (PubChem CID 66009684) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile
PubChem CID66009684
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile
SMILESCC(CO)CSc1nccnc1C#N
InChIInChI=1S/C9H11N3OS/c1-7(5-13)6-14-9-8(4-10)11-2-3-12-9/h2-3,7,13H,5-6H2,1H3
InChIKeySMRFWTZXIAWZDJ-UHFFFAOYSA-N
XLogP1.07
TPSA69.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile 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-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile (CID 66009684) is 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile is CC(CO)CSc1nccnc1C#N.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile?
The InChIKey is SMRFWTZXIAWZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-7(5-13)6-14-9-8(4-10)11-2-3-12-9/h2-3,7,13H,5-6H2,1H3.
What are the key properties of 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile?
3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 66009684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).