2-(3-methylbut-3-enylsulfanyl)pyrazine

C9H12N2S — CID 22923308

IUPAC2-(3-methylbut-3-enylsulfanyl)pyrazine
SMILESC=C(C)CCSc1cnccn1
InChIInChI=1S/C9H12N2S/c1-8(2)3-6-12-9-7-10-4-5-11-9/h4-5,7H,1,3,6H2,2H3
InChIKeyAWOBYQXYATZQJS-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.53
Rot. Bonds4

About 2-(3-methylbut-3-enylsulfanyl)pyrazine

2-(3-methylbut-3-enylsulfanyl)pyrazine (PubChem CID 22923308) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-(3-methylbut-3-enylsulfanyl)pyrazine.

Molecular Properties

Compound Name2-(3-methylbut-3-enylsulfanyl)pyrazine
PubChem CID22923308
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-(3-methylbut-3-enylsulfanyl)pyrazine
SMILESC=C(C)CCSc1cnccn1
InChIInChI=1S/C9H12N2S/c1-8(2)3-6-12-9-7-10-4-5-11-9/h4-5,7H,1,3,6H2,2H3
InChIKeyAWOBYQXYATZQJS-UHFFFAOYSA-N
XLogP2.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Propen-1-ylthio)pyrazine
CID 3025899
Pyrazine, (ethylthio)-
CID 528051
2-(3-Butenyl-2-thio)pyrazine
CID 9815314
2-(3-Methyl-2-butenylthio)pyrazine
CID 22923305
2-Fluoro-3-propylsulfanylpyrazine
CID 85967017
2-(4,4-Difluorobut-3-enylsulfanyl)pyrazine
CID 21850579
2,3-Bis(4,4-difluorobut-3-enylsulfanyl)pyrazine
CID 21850585
2-Propylsulfanylpyrazine
CID 12488726
2,3-Bis(tert-butylsulfanyl)pyrazine
CID 71334433
2,3-Di-(allylthio)pyrazine
CID 129824890
2-(3-Fluoropropylsulfanyl)pyrazine
CID 131224235
2-Tert-butylsulfanylpyrazine
CID 10654682

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enylsulfanyl)pyrazine?
The IUPAC name of 2-(3-methylbut-3-enylsulfanyl)pyrazine (CID 22923308) is 2-(3-methylbut-3-enylsulfanyl)pyrazine.
What is the SMILES notation for 2-(3-methylbut-3-enylsulfanyl)pyrazine?
The canonical SMILES for 2-(3-methylbut-3-enylsulfanyl)pyrazine is C=C(C)CCSc1cnccn1.
What is the InChIKey of 2-(3-methylbut-3-enylsulfanyl)pyrazine?
The InChIKey is AWOBYQXYATZQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-8(2)3-6-12-9-7-10-4-5-11-9/h4-5,7H,1,3,6H2,2H3.
What are the key properties of 2-(3-methylbut-3-enylsulfanyl)pyrazine?
2-(3-methylbut-3-enylsulfanyl)pyrazine has a molecular weight of 180.28 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enylsulfanyl)pyrazine is sourced from PubChem (CID 22923308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).