[1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate

C15H18O2S2 — CID 22891759

IUPAC[1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)C1SCCCS1
InChIInChI=1S/C15H18O2S2/c1-11(2)14(16)17-13(12-7-4-3-5-8-12)15-18-9-6-10-19-15/h3-5,7-8,13,15H,1,6,9-10H2,2H3
InChIKeyMAUQTJMNBRCJSM-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.04
Rot. Bonds4

About [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate

[1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate (PubChem CID 22891759) has the molecular formula C15H18O2S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate
PubChem CID22891759
Molecular FormulaC15H18O2S2
Molecular Weight294.44 g/mol
Exact Mass294.07
IUPAC Name[1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccccc1)C1SCCCS1
InChIInChI=1S/C15H18O2S2/c1-11(2)14(16)17-13(12-7-4-3-5-8-12)15-18-9-6-10-19-15/h3-5,7-8,13,15H,1,6,9-10H2,2H3
InChIKeyMAUQTJMNBRCJSM-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.04
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 [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate?
The IUPAC name of [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate (CID 22891759) is [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate?
The canonical SMILES for [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccccc1)C1SCCCS1.
What is the InChIKey of [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate?
The InChIKey is MAUQTJMNBRCJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S2/c1-11(2)14(16)17-13(12-7-4-3-5-8-12)15-18-9-6-10-19-15/h3-5,7-8,13,15H,1,6,9-10H2,2H3.
What are the key properties of [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate?
[1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate has a molecular weight of 294.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dithian-2-yl(phenyl)methyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22891759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).