2-(3-methylbut-2-enylsulfanyl)pyrimidine

C9H12N2S — CID 130635995

IUPAC2-(3-methylbut-2-enylsulfanyl)pyrimidine
SMILESCC(C)=CCSc1ncccn1
InChIInChI=1S/C9H12N2S/c1-8(2)4-7-12-9-10-5-3-6-11-9/h3-6H,7H2,1-2H3
InChIKeyVSKLJTJAFIDZBF-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.53
Rot. Bonds3

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

2-(3-methylbut-2-enylsulfanyl)pyrimidine (PubChem CID 130635995) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-(3-methylbut-2-enylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-(3-methylbut-2-enylsulfanyl)pyrimidine
PubChem CID130635995
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-(3-methylbut-2-enylsulfanyl)pyrimidine
SMILESCC(C)=CCSc1ncccn1
InChIInChI=1S/C9H12N2S/c1-8(2)4-7-12-9-10-5-3-6-11-9/h3-6H,7H2,1-2H3
InChIKeyVSKLJTJAFIDZBF-UHFFFAOYSA-N
XLogP2.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enylsulfanyl)pyrimidine?
The IUPAC name of 2-(3-methylbut-2-enylsulfanyl)pyrimidine (CID 130635995) is 2-(3-methylbut-2-enylsulfanyl)pyrimidine.
What is the SMILES notation for 2-(3-methylbut-2-enylsulfanyl)pyrimidine?
The canonical SMILES for 2-(3-methylbut-2-enylsulfanyl)pyrimidine is CC(C)=CCSc1ncccn1.
What is the InChIKey of 2-(3-methylbut-2-enylsulfanyl)pyrimidine?
The InChIKey is VSKLJTJAFIDZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-8(2)4-7-12-9-10-5-3-6-11-9/h3-6H,7H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enylsulfanyl)pyrimidine?
2-(3-methylbut-2-enylsulfanyl)pyrimidine has a molecular weight of 180.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enylsulfanyl)pyrimidine is sourced from PubChem (CID 130635995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).