prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate

C19H16O3S — CID 71466861

IUPACprop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
SMILESC#CCOC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O3S/c1-3-14-22-19(21)18(15(2)20)23(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h1,4-13H,14H2,2H3
InChIKeyBIMYKOREUXUDRR-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.31
Rot. Bonds5

About prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate

prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate (PubChem CID 71466861) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
PubChem CID71466861
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Nameprop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
SMILESC#CCOC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H16O3S/c1-3-14-22-19(21)18(15(2)20)23(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h1,4-13H,14H2,2H3
InChIKeyBIMYKOREUXUDRR-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
Ethyl 4,4-difluoro-3-oxo-4-phenylsulfanylbutanoate
CID 129880378
[2,4-Dioxo-4-(2,2,2-trifluoroethoxy)butyl]-diphenylsulfanium
CID 164668415
Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731
Methyl 3-oxo-4-(phenylsulfanyl)butanoate
CID 10911194
Ethyl 3-oxo-3-(phenylthio)propanoate
CID 373264
Ethyl 3-oxo-2,2-bis(phenylthio)butanoate
CID 11221720
Ethyl 3-oxo-2-phenylsulfanylbutanoate
CID 11322376
Ethyl 3-oxo-5-phenylsulfanylpentanoate
CID 11379762
Dimethyl 2-(diphenyl-lambda4-sulfanylidene)propanedioate
CID 12353646
Diethyl 2,2-bis(phenylsulfanyl)propanedioate
CID 12815306

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The IUPAC name of prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate (CID 71466861) is prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate.
What is the SMILES notation for prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The canonical SMILES for prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate is C#CCOC(=O)C(C(C)=O)=S(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
The InChIKey is BIMYKOREUXUDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S/c1-3-14-22-19(21)18(15(2)20)23(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h1,4-13H,14H2,2H3.
What are the key properties of prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate?
prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate has a molecular weight of 324.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate is sourced from PubChem (CID 71466861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).