2-(2-prop-2-enylsulfanylphenyl)pyrimidine

C13H12N2S — CID 69328098

IUPAC2-(2-prop-2-enylsulfanylphenyl)pyrimidine
SMILESC=CCSc1ccccc1-c1ncccn1
InChIInChI=1S/C13H12N2S/c1-2-10-16-12-7-4-3-6-11(12)13-14-8-5-9-15-13/h2-9H,1,10H2
InChIKeyHBCFLMXYGHZUBL-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.42
Rot. Bonds4

About 2-(2-prop-2-enylsulfanylphenyl)pyrimidine

2-(2-prop-2-enylsulfanylphenyl)pyrimidine (PubChem CID 69328098) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-(2-prop-2-enylsulfanylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(2-prop-2-enylsulfanylphenyl)pyrimidine
PubChem CID69328098
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name2-(2-prop-2-enylsulfanylphenyl)pyrimidine
SMILESC=CCSc1ccccc1-c1ncccn1
InChIInChI=1S/C13H12N2S/c1-2-10-16-12-7-4-3-6-11(12)13-14-8-5-9-15-13/h2-9H,1,10H2
InChIKeyHBCFLMXYGHZUBL-UHFFFAOYSA-N
XLogP3.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.42
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-(2-prop-2-enylsulfanylphenyl)pyrimidine?
The IUPAC name of 2-(2-prop-2-enylsulfanylphenyl)pyrimidine (CID 69328098) is 2-(2-prop-2-enylsulfanylphenyl)pyrimidine.
What is the SMILES notation for 2-(2-prop-2-enylsulfanylphenyl)pyrimidine?
The canonical SMILES for 2-(2-prop-2-enylsulfanylphenyl)pyrimidine is C=CCSc1ccccc1-c1ncccn1.
What is the InChIKey of 2-(2-prop-2-enylsulfanylphenyl)pyrimidine?
The InChIKey is HBCFLMXYGHZUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-2-10-16-12-7-4-3-6-11(12)13-14-8-5-9-15-13/h2-9H,1,10H2.
What are the key properties of 2-(2-prop-2-enylsulfanylphenyl)pyrimidine?
2-(2-prop-2-enylsulfanylphenyl)pyrimidine has a molecular weight of 228.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylsulfanylphenyl)pyrimidine is sourced from PubChem (CID 69328098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).