prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate

C16H16N2O2S — CID 11415355

IUPACprop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate
SMILESC=CCOC(=O)CSc1ncc(Cc2ccccc2)cn1
InChIInChI=1S/C16H16N2O2S/c1-2-8-20-15(19)12-21-16-17-10-14(11-18-16)9-13-6-4-3-5-7-13/h2-7,10-11H,1,8-9,12H2
InChIKeyOSUPROJWIWRFOQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.89
Rot. Bonds7

About prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate

prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate (PubChem CID 11415355) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate
PubChem CID11415355
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Nameprop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate
SMILESC=CCOC(=O)CSc1ncc(Cc2ccccc2)cn1
InChIInChI=1S/C16H16N2O2S/c1-2-8-20-15(19)12-21-16-17-10-14(11-18-16)9-13-6-4-3-5-7-13/h2-7,10-11H,1,8-9,12H2
InChIKeyOSUPROJWIWRFOQ-UHFFFAOYSA-N
XLogP2.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate (CID 11415355) is prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate is C=CCOC(=O)CSc1ncc(Cc2ccccc2)cn1.
What is the InChIKey of prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is OSUPROJWIWRFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-2-8-20-15(19)12-21-16-17-10-14(11-18-16)9-13-6-4-3-5-7-13/h2-7,10-11H,1,8-9,12H2.
What are the key properties of prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate?
prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 300.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(5-benzylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 11415355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).