(E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one

C15H14N2OS — CID 5373225

IUPAC(E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Sc2nccc(C)n2)cc1
InChIInChI=1S/C15H14N2OS/c1-11-3-5-13(6-4-11)14(18)8-10-19-15-16-9-7-12(2)17-15/h3-10H,1-2H3/b10-8+
InChIKeyJJBUWOVRNFFNLE-CSKARUKUSA-N
MW270.36 g/mol
LogP3.58
Rot. Bonds4

About (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one

(E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one (PubChem CID 5373225) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one
PubChem CID5373225
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name(E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Sc2nccc(C)n2)cc1
InChIInChI=1S/C15H14N2OS/c1-11-3-5-13(6-4-11)14(18)8-10-19-15-16-9-7-12(2)17-15/h3-10H,1-2H3/b10-8+
InChIKeyJJBUWOVRNFFNLE-CSKARUKUSA-N
XLogP3.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one (CID 5373225) is (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one is Cc1ccc(C(=O)/C=C/Sc2nccc(C)n2)cc1.
What is the InChIKey of (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The InChIKey is JJBUWOVRNFFNLE-CSKARUKUSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-11-3-5-13(6-4-11)14(18)8-10-19-15-16-9-7-12(2)17-15/h3-10H,1-2H3/b10-8+.
What are the key properties of (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
(E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one has a molecular weight of 270.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 5373225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).