3-pentylsulfanylpyrazine-2-carbonitrile

C10H13N3S — CID 103912485

IUPAC3-pentylsulfanylpyrazine-2-carbonitrile
SMILESCCCCCSc1nccnc1C#N
InChIInChI=1S/C10H13N3S/c1-2-3-4-7-14-10-9(8-11)12-5-6-13-10/h5-6H,2-4,7H2,1H3
InChIKeyUPOXWXDVLUGIEH-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.63
Rot. Bonds5

About 3-pentylsulfanylpyrazine-2-carbonitrile

3-pentylsulfanylpyrazine-2-carbonitrile (PubChem CID 103912485) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-pentylsulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-pentylsulfanylpyrazine-2-carbonitrile
PubChem CID103912485
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name3-pentylsulfanylpyrazine-2-carbonitrile
SMILESCCCCCSc1nccnc1C#N
InChIInChI=1S/C10H13N3S/c1-2-3-4-7-14-10-9(8-11)12-5-6-13-10/h5-6H,2-4,7H2,1H3
InChIKeyUPOXWXDVLUGIEH-UHFFFAOYSA-N
XLogP2.63
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentylsulfanylpyrazine-2-carbonitrile?
The IUPAC name of 3-pentylsulfanylpyrazine-2-carbonitrile (CID 103912485) is 3-pentylsulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-pentylsulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 3-pentylsulfanylpyrazine-2-carbonitrile is CCCCCSc1nccnc1C#N.
What is the InChIKey of 3-pentylsulfanylpyrazine-2-carbonitrile?
The InChIKey is UPOXWXDVLUGIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-2-3-4-7-14-10-9(8-11)12-5-6-13-10/h5-6H,2-4,7H2,1H3.
What are the key properties of 3-pentylsulfanylpyrazine-2-carbonitrile?
3-pentylsulfanylpyrazine-2-carbonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylsulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 103912485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).