5-phenyl-2-prop-2-enylsulfanylpyrimidine

C13H12N2S — CID 5162256

IUPAC5-phenyl-2-prop-2-enylsulfanylpyrimidine
SMILESC=CCSc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C13H12N2S/c1-2-8-16-13-14-9-12(10-15-13)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChIKeyKBKQOCUSMSJMJG-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.42
Rot. Bonds4

About 5-phenyl-2-prop-2-enylsulfanylpyrimidine

5-phenyl-2-prop-2-enylsulfanylpyrimidine (PubChem CID 5162256) has the molecular formula C13H12N2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-phenyl-2-prop-2-enylsulfanylpyrimidine.

Molecular Properties

Compound Name5-phenyl-2-prop-2-enylsulfanylpyrimidine
PubChem CID5162256
Molecular FormulaC13H12N2S
Molecular Weight228.32 g/mol
Exact Mass228.07
IUPAC Name5-phenyl-2-prop-2-enylsulfanylpyrimidine
SMILESC=CCSc1ncc(-c2ccccc2)cn1
InChIInChI=1S/C13H12N2S/c1-2-8-16-13-14-9-12(10-15-13)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2
InChIKeyKBKQOCUSMSJMJG-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 5-phenyl-2-prop-2-enylsulfanylpyrimidine?
The IUPAC name of 5-phenyl-2-prop-2-enylsulfanylpyrimidine (CID 5162256) is 5-phenyl-2-prop-2-enylsulfanylpyrimidine.
What is the SMILES notation for 5-phenyl-2-prop-2-enylsulfanylpyrimidine?
The canonical SMILES for 5-phenyl-2-prop-2-enylsulfanylpyrimidine is C=CCSc1ncc(-c2ccccc2)cn1.
What is the InChIKey of 5-phenyl-2-prop-2-enylsulfanylpyrimidine?
The InChIKey is KBKQOCUSMSJMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2S/c1-2-8-16-13-14-9-12(10-15-13)11-6-4-3-5-7-11/h2-7,9-10H,1,8H2.
What are the key properties of 5-phenyl-2-prop-2-enylsulfanylpyrimidine?
5-phenyl-2-prop-2-enylsulfanylpyrimidine 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 5-phenyl-2-prop-2-enylsulfanylpyrimidine is sourced from PubChem (CID 5162256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).