3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one

C14H12N2OS — CID 2825785

IUPAC3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one
SMILESCc1ccnc(SC=CC(=O)c2ccccc2)n1
InChIInChI=1S/C14H12N2OS/c1-11-7-9-15-14(16-11)18-10-8-13(17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyZMSFZCBOUJTEJG-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.27
Rot. Bonds4

About 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one

3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one (PubChem CID 2825785) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one
PubChem CID2825785
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one
SMILESCc1ccnc(SC=CC(=O)c2ccccc2)n1
InChIInChI=1S/C14H12N2OS/c1-11-7-9-15-14(16-11)18-10-8-13(17)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyZMSFZCBOUJTEJG-UHFFFAOYSA-N
XLogP3.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.27
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 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one (CID 2825785) is 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one is Cc1ccnc(SC=CC(=O)c2ccccc2)n1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one?
The InChIKey is ZMSFZCBOUJTEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-11-7-9-15-14(16-11)18-10-8-13(17)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one?
3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one has a molecular weight of 256.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2825785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).