5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile

C9H11N3OS — CID 66137864

IUPAC5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile
SMILESCC(CCO)Sc1cnc(C#N)cn1
InChIInChI=1S/C9H11N3OS/c1-7(2-3-13)14-9-6-11-8(4-10)5-12-9/h5-7,13H,2-3H2,1H3
InChIKeyLJULYNGDMWWXQZ-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.21
Rot. Bonds4

About 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile

5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile (PubChem CID 66137864) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile
PubChem CID66137864
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile
SMILESCC(CCO)Sc1cnc(C#N)cn1
InChIInChI=1S/C9H11N3OS/c1-7(2-3-13)14-9-6-11-8(4-10)5-12-9/h5-7,13H,2-3H2,1H3
InChIKeyLJULYNGDMWWXQZ-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile?
The IUPAC name of 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile (CID 66137864) is 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile?
The canonical SMILES for 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile is CC(CCO)Sc1cnc(C#N)cn1.
What is the InChIKey of 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile?
The InChIKey is LJULYNGDMWWXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-7(2-3-13)14-9-6-11-8(4-10)5-12-9/h5-7,13H,2-3H2,1H3.
What are the key properties of 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile?
5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile has a molecular weight of 209.27 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutan-2-ylsulfanyl)pyrazine-2-carbonitrile is sourced from PubChem (CID 66137864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).