methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate

C14H16O3S — CID 13448131

IUPACmethyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate
SMILESC/C=C/C(Sc1ccccc1)(C(C)=O)C(=O)OC
InChIInChI=1S/C14H16O3S/c1-4-10-14(11(2)15,13(16)17-3)18-12-8-6-5-7-9-12/h4-10H,1-3H3/b10-4+
InChIKeyLDVAQKYIOXMABE-ONNFQVAWSA-N
MW264.35 g/mol
LogP2.86
Rot. Bonds5

About methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate

methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate (PubChem CID 13448131) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate
PubChem CID13448131
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Namemethyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate
SMILESC/C=C/C(Sc1ccccc1)(C(C)=O)C(=O)OC
InChIInChI=1S/C14H16O3S/c1-4-10-14(11(2)15,13(16)17-3)18-12-8-6-5-7-9-12/h4-10H,1-3H3/b10-4+
InChIKeyLDVAQKYIOXMABE-ONNFQVAWSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate?
The IUPAC name of methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate (CID 13448131) is methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate.
What is the SMILES notation for methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate?
The canonical SMILES for methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate is C/C=C/C(Sc1ccccc1)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate?
The InChIKey is LDVAQKYIOXMABE-ONNFQVAWSA-N. The full InChI is InChI=1S/C14H16O3S/c1-4-10-14(11(2)15,13(16)17-3)18-12-8-6-5-7-9-12/h4-10H,1-3H3/b10-4+.
What are the key properties of methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate?
methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate has a molecular weight of 264.35 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetyl-2-phenylsulfanylpent-3-enoate is sourced from PubChem (CID 13448131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).