[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate

C15H20O2S — CID 156761872

IUPAC[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(SC)cc1)C(C)C
InChIInChI=1S/C15H20O2S/c1-10(2)14(17-15(16)11(3)4)12-6-8-13(18-5)9-7-12/h6-10,14H,3H2,1-2,4-5H3
InChIKeyVEMHNXUIQIKPCK-UHFFFAOYSA-N
MW264.39 g/mol
LogP4.22
Rot. Bonds5

About [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate

[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate (PubChem CID 156761872) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate
PubChem CID156761872
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(SC)cc1)C(C)C
InChIInChI=1S/C15H20O2S/c1-10(2)14(17-15(16)11(3)4)12-6-8-13(18-5)9-7-12/h6-10,14H,3H2,1-2,4-5H3
InChIKeyVEMHNXUIQIKPCK-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate (CID 156761872) is [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccc(SC)cc1)C(C)C.
What is the InChIKey of [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate?
The InChIKey is VEMHNXUIQIKPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-10(2)14(17-15(16)11(3)4)12-6-8-13(18-5)9-7-12/h6-10,14H,3H2,1-2,4-5H3.
What are the key properties of [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate?
[2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate has a molecular weight of 264.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-methylsulfanylphenyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 156761872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).