methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate

C11H10O3S — CID 143031018

IUPACmethyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
SMILESCOC(=O)/C(S)=C/C(=O)c1ccccc1
InChIInChI=1S/C11H10O3S/c1-14-11(13)10(15)7-9(12)8-5-3-2-4-6-8/h2-7,15H,1H3/b10-7-
InChIKeyPOWYQZPRBNJJFB-YFHOEESVSA-N
MW222.26 g/mol
LogP1.86
Rot. Bonds3

About methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate

methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate (PubChem CID 143031018) has the molecular formula C11H10O3S and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
PubChem CID143031018
Molecular FormulaC11H10O3S
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Namemethyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate
SMILESCOC(=O)/C(S)=C/C(=O)c1ccccc1
InChIInChI=1S/C11H10O3S/c1-14-11(13)10(15)7-9(12)8-5-3-2-4-6-8/h2-7,15H,1H3/b10-7-
InChIKeyPOWYQZPRBNJJFB-YFHOEESVSA-N
XLogP1.86
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate (CID 143031018) is methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate is COC(=O)/C(S)=C/C(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate?
The InChIKey is POWYQZPRBNJJFB-YFHOEESVSA-N. The full InChI is InChI=1S/C11H10O3S/c1-14-11(13)10(15)7-9(12)8-5-3-2-4-6-8/h2-7,15H,1H3/b10-7-.
What are the key properties of methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate?
methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate has a molecular weight of 222.26 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-oxo-4-phenyl-2-sulfanylbut-2-enoate is sourced from PubChem (CID 143031018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).