(E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate

C11H11O2S- — CID 134894691

IUPAC(E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate
SMILESCC(=O)/C(Sc1ccccc1)=C(/C)[O-]
InChIInChI=1S/C11H12O2S/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,12H,1-2H3/p-1/b11-8+
InChIKeyFWVMIMOHQZCNAW-DHZHZOJOSA-M
MW207.27 g/mol
LogP1.96
Rot. Bonds3

About (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate

(E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate (PubChem CID 134894691) has the molecular formula C11H11O2S- and a molecular weight of 207.27 g/mol. Its IUPAC name is (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate.

Molecular Properties

Compound Name(E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate
PubChem CID134894691
Molecular FormulaC11H11O2S-
Molecular Weight207.27 g/mol
Exact Mass207.05
IUPAC Name(E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate
SMILESCC(=O)/C(Sc1ccccc1)=C(/C)[O-]
InChIInChI=1S/C11H12O2S/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,12H,1-2H3/p-1/b11-8+
InChIKeyFWVMIMOHQZCNAW-DHZHZOJOSA-M
XLogP1.96
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate?
The IUPAC name of (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate (CID 134894691) is (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate.
What is the SMILES notation for (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate?
The canonical SMILES for (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate is CC(=O)/C(Sc1ccccc1)=C(/C)[O-].
What is the InChIKey of (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate?
The InChIKey is FWVMIMOHQZCNAW-DHZHZOJOSA-M. The full InChI is InChI=1S/C11H12O2S/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,12H,1-2H3/p-1/b11-8+.
What are the key properties of (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate?
(E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate has a molecular weight of 207.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-3-phenylsulfanylpent-2-en-2-olate is sourced from PubChem (CID 134894691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).