Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate

C21H22O3SSe — CID 14616954

IUPACSe-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate
SMILESO=C(CCCC1(/C=C/Sc2ccccc2)OCCO1)[Se]c1ccccc1
InChIInChI=1S/C21H22O3SSe/c22-20(26-19-10-5-2-6-11-19)12-7-13-21(23-15-16-24-21)14-17-25-18-8-3-1-4-9-18/h1-6,8-11,14,17H,7,12-13,15-16H2/b17-14+
InChIKeyITESLCARXWLNMR-SAPNQHFASA-N
MW433.43 g/mol
LogP3.76
Rot. Bonds9

About Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate

Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate (PubChem CID 14616954) has the molecular formula C21H22O3SSe and a molecular weight of 433.43 g/mol. Its IUPAC name is Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate.

Molecular Properties

Compound NameSe-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate
PubChem CID14616954
Molecular FormulaC21H22O3SSe
Molecular Weight433.43 g/mol
Exact Mass434.05
IUPAC NameSe-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate
SMILESO=C(CCCC1(/C=C/Sc2ccccc2)OCCO1)[Se]c1ccccc1
InChIInChI=1S/C21H22O3SSe/c22-20(26-19-10-5-2-6-11-19)12-7-13-21(23-15-16-24-21)14-17-25-18-8-3-1-4-9-18/h1-6,8-11,14,17H,7,12-13,15-16H2/b17-14+
InChIKeyITESLCARXWLNMR-SAPNQHFASA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-methyl-1,3-dioxolan-2-yl)-2-oxopentyl] benzoate
CID 10827477
Se-phenyl 3-pyrrol-1-ylpropaneselenoate
CID 11185014
3-phenylsulfanylprop-2-enyl acetate
CID 85397386
carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
CID 70566873
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
[(E)-2-phenylselanylethenyl]sulfanylbenzene
CID 13334237
(E)-1-phenylsulfanylpent-1-en-3-one
CID 14224807
3-phenylsulfanylprop-2-enoate
CID 4914453
(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
CID 175599085
4-(6-phenyl-1,4-dioxaspiro[4.5]decan-6-yl)butanoic acid
CID 66692629
[(E)-2,2-dimethyl-4-phenylsulfanylbut-3-enyl] acetate
CID 10753205
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459

Frequently Asked Questions

What is the IUPAC name of Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate?
The IUPAC name of Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate (CID 14616954) is Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate.
What is the SMILES notation for Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate?
The canonical SMILES for Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate is O=C(CCCC1(/C=C/Sc2ccccc2)OCCO1)[Se]c1ccccc1.
What is the InChIKey of Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate?
The InChIKey is ITESLCARXWLNMR-SAPNQHFASA-N. The full InChI is InChI=1S/C21H22O3SSe/c22-20(26-19-10-5-2-6-11-19)12-7-13-21(23-15-16-24-21)14-17-25-18-8-3-1-4-9-18/h1-6,8-11,14,17H,7,12-13,15-16H2/b17-14+.
What are the key properties of Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate?
Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate has a molecular weight of 433.43 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl 4-[2-[(E)-2-phenylsulfanylethenyl]-1,3-dioxolan-2-yl]butaneselenoate is sourced from PubChem (CID 14616954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).