S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate

C17H24O3SSe — CID 11079594

IUPACS-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate
SMILESCCO/C(=C/[Se]c1ccccc1)C(CC(=O)SCC)OCC
InChIInChI=1S/C17H24O3SSe/c1-4-19-15(12-17(18)21-6-3)16(20-5-2)13-22-14-10-8-7-9-11-14/h7-11,13,15H,4-6,12H2,1-3H3/b16-13+
InChIKeyHMWMMEHSKCERFH-DTQAZKPQSA-N
MW387.40 g/mol
LogP2.97
Rot. Bonds10

About S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate

S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate (PubChem CID 11079594) has the molecular formula C17H24O3SSe and a molecular weight of 387.40 g/mol. Its IUPAC name is S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate
PubChem CID11079594
Molecular FormulaC17H24O3SSe
Molecular Weight387.40 g/mol
Exact Mass388.06
IUPAC NameS-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate
SMILESCCO/C(=C/[Se]c1ccccc1)C(CC(=O)SCC)OCC
InChIInChI=1S/C17H24O3SSe/c1-4-19-15(12-17(18)21-6-3)16(20-5-2)13-22-14-10-8-7-9-11-14/h7-11,13,15H,4-6,12H2,1-3H3/b16-13+
InChIKeyHMWMMEHSKCERFH-DTQAZKPQSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate
CID 10674221
3-ethoxy-1-phenyl-5-phenylselanylpentane-1,4-dione
CID 11036153
ethyl (E)-2-[N-(2,6-dimethylphenyl)-C-phenylselanylcarbonimidoyl]-3-phenylselanylprop-2-enoate
CID 11432683
Se-phenyl 2-ethoxy-4-phenylbutaneselenoate
CID 11067999
2-ethoxy-3-phenoxypropanoic acid
CID 63074298
2-ethoxy-3-phenylpropanoic acid
CID 54403311
phenyl 2-ethoxyhexanoate
CID 174752076
(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride
CID 126960654
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176
benzyl 2-ethoxy-4-oxobutanoate
CID 88602770
ethyl 3-ethylsulfanyl-3-phenylpropanoate
CID 12663216

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate?
The IUPAC name of S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate (CID 11079594) is S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate.
What is the SMILES notation for S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate?
The canonical SMILES for S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate is CCO/C(=C/[Se]c1ccccc1)C(CC(=O)SCC)OCC.
What is the InChIKey of S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate?
The InChIKey is HMWMMEHSKCERFH-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H24O3SSe/c1-4-19-15(12-17(18)21-6-3)16(20-5-2)13-22-14-10-8-7-9-11-14/h7-11,13,15H,4-6,12H2,1-3H3/b16-13+.
What are the key properties of S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate?
S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate has a molecular weight of 387.40 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-3,4-diethoxy-5-phenylselanylpent-4-enethioate is sourced from PubChem (CID 11079594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).