[(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate

C16H18O5S — CID 14464210

IUPAC[(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
SMILESCC(=O)O/C=C(\Sc1ccccc1)C(=O)C1COC(C)(C)O1
InChIInChI=1S/C16H18O5S/c1-11(17)19-10-14(22-12-7-5-4-6-8-12)15(18)13-9-20-16(2,3)21-13/h4-8,10,13H,9H2,1-3H3/b14-10-
InChIKeySWRUPXWSNYWEJK-UVTDQMKNSA-N
MW322.38 g/mol
LogP2.90
Rot. Bonds5

About [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate

[(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate (PubChem CID 14464210) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
PubChem CID14464210
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name[(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
SMILESCC(=O)O/C=C(\Sc1ccccc1)C(=O)C1COC(C)(C)O1
InChIInChI=1S/C16H18O5S/c1-11(17)19-10-14(22-12-7-5-4-6-8-12)15(18)13-9-20-16(2,3)21-13/h4-8,10,13H,9H2,1-3H3/b14-10-
InChIKeySWRUPXWSNYWEJK-UVTDQMKNSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-2-phenylsulfanylethanone
CID 14168824
[(Z)-4-(oxan-2-yloxy)-3-oxo-2-phenylsulfanylbut-1-enyl] acetate
CID 13896484
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
(Z)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one
CID 14464209
[(Z)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2-phenylsulfanylprop-1-enyl] acetate
CID 14704264
(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylsulfanylprop-2-en-1-one
CID 134923331
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-bis(phenylsulfanyl)ethanone
CID 11142930
Ethyl 2-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]acetate
CID 140268323
[(Z)-4-acetyloxy-2-oxo-3-phenylsulfanylbut-3-enyl] 2,2-dimethylpropanoate
CID 13896480
methyl (Z)-4-acetyloxy-2-oxo-3-phenylsulfanylbut-3-enoate
CID 13896485
[(Z)-4-(2,2-dimethylpropanoyloxy)-2-oxo-3-phenylsulfanylbut-3-enyl] 2,2-dimethylpropanoate
CID 13896515
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2-phenylsulfanylethanone
CID 14464201

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate?
The IUPAC name of [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate (CID 14464210) is [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate.
What is the SMILES notation for [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate?
The canonical SMILES for [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate is CC(=O)O/C=C(\Sc1ccccc1)C(=O)C1COC(C)(C)O1.
What is the InChIKey of [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate?
The InChIKey is SWRUPXWSNYWEJK-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H18O5S/c1-11(17)19-10-14(22-12-7-5-4-6-8-12)15(18)13-9-20-16(2,3)21-13/h4-8,10,13H,9H2,1-3H3/b14-10-.
What are the key properties of [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate?
[(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate has a molecular weight of 322.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxo-2-phenylsulfanylprop-1-enyl] acetate is sourced from PubChem (CID 14464210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).