5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile

C10H9ClN4S — CID 95564159

IUPAC5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile
SMILESCC(C)(C)Sc1nc(C#N)c(C#N)nc1Cl
InChIInChI=1S/C10H9ClN4S/c1-10(2,3)16-9-8(11)14-6(4-12)7(5-13)15-9/h1-3H3
InChIKeyLNSIDTHMLVTAAD-UHFFFAOYSA-N
MW252.73 g/mol
LogP2.76
Rot. Bonds1

About 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile

5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile (PubChem CID 95564159) has the molecular formula C10H9ClN4S and a molecular weight of 252.73 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile
PubChem CID95564159
Molecular FormulaC10H9ClN4S
Molecular Weight252.73 g/mol
Exact Mass252.02
IUPAC Name5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile
SMILESCC(C)(C)Sc1nc(C#N)c(C#N)nc1Cl
InChIInChI=1S/C10H9ClN4S/c1-10(2,3)16-9-8(11)14-6(4-12)7(5-13)15-9/h1-3H3
InChIKeyLNSIDTHMLVTAAD-UHFFFAOYSA-N
XLogP2.76
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile?
The IUPAC name of 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile (CID 95564159) is 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile?
The canonical SMILES for 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile is CC(C)(C)Sc1nc(C#N)c(C#N)nc1Cl.
What is the InChIKey of 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile?
The InChIKey is LNSIDTHMLVTAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4S/c1-10(2,3)16-9-8(11)14-6(4-12)7(5-13)15-9/h1-3H3.
What are the key properties of 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile?
5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile has a molecular weight of 252.73 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-6-chloropyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 95564159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).