prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate

C24H18O3S — CID 135074397

IUPACprop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate
SMILESC#CCOC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18O3S/c1-2-18-27-24(26)23(22(25)19-12-6-3-7-13-19)28(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2
InChIKeyMBHOHHNCCVTOCY-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.61
Rot. Bonds6

About prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate

prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate (PubChem CID 135074397) has the molecular formula C24H18O3S and a molecular weight of 386.47 g/mol. Its IUPAC name is prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate
PubChem CID135074397
Molecular FormulaC24H18O3S
Molecular Weight386.47 g/mol
Exact Mass386.10
IUPAC Nameprop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate
SMILESC#CCOC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H18O3S/c1-2-18-27-24(26)23(22(25)19-12-6-3-7-13-19)28(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2
InChIKeyMBHOHHNCCVTOCY-UHFFFAOYSA-N
XLogP4.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.61
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

3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Ethyl 2-fluoro-2-(4-methylphenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 176438585
Zsvkfjnyehherx-uhfffaoysa-
CID 14176857
Ethyl 1,3-dioxo-1-phenyl-1-benzothiophene-2-carboxylate
CID 14176858
2-(Diphenyl-lambda4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione
CID 135074905
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353
2-[3-(3-Diphenylsulfoniophenyl)-3-oxopropanoyl]oxy-1,1-difluoroethanesulfonate
CID 154594537
Ethyl 2-(2-acetylsulfanylbenzoyl)-3-oxobutanoate
CID 10542821
(4R,5S)-5-phenacyl-4-phenylsulfanyloxolan-2-one
CID 10710249
Ethyl 2-benzoyl-3-methylsulfanyl-3-phenylpropanoate
CID 24808599
Ethyl 2-(diphenyl-lambda4-sulfanylidene)-3-oxo-3-phenylpropanoate
CID 102259708
ethyl 3-oxo-3-phenyl-2-(9H-thioxanthen-9-yl)propanoate
CID 134849801

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The IUPAC name of prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate (CID 135074397) is prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The canonical SMILES for prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate is C#CCOC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate?
The InChIKey is MBHOHHNCCVTOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3S/c1-2-18-27-24(26)23(22(25)19-12-6-3-7-13-19)28(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h1,3-17H,18H2.
What are the key properties of prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate?
prop-2-ynyl 2-(diphenyl-λ4-sulfanylidene)-3-oxo-3-phenylpropanoate has a molecular weight of 386.47 g/mol, XLogP of 4.61, 6 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-oxo-3-phenylpropanoate is sourced from PubChem (CID 135074397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).