[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate

C20H22O2SSe — CID 11350249

IUPAC[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate
SMILESCC(=O)OCCCC/C(=C/[Se]c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H22O2SSe/c1-17(21)22-15-9-8-12-19(23-18-10-4-2-5-11-18)16-24-20-13-6-3-7-14-20/h2-7,10-11,13-14,16H,8-9,12,15H2,1H3/b19-16-
InChIKeyQNPDGFCDAGCWMP-MNDPQUGUSA-N
MW405.42 g/mol
LogP4.38
Rot. Bonds9

About [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate

[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate (PubChem CID 11350249) has the molecular formula C20H22O2SSe and a molecular weight of 405.42 g/mol. Its IUPAC name is [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate.

Molecular Properties

Compound Name[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate
PubChem CID11350249
Molecular FormulaC20H22O2SSe
Molecular Weight405.42 g/mol
Exact Mass406.05
IUPAC Name[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate
SMILESCC(=O)OCCCC/C(=C/[Se]c1ccccc1)Sc1ccccc1
InChIInChI=1S/C20H22O2SSe/c1-17(21)22-15-9-8-12-19(23-18-10-4-2-5-11-18)16-24-20-13-6-3-7-14-20/h2-7,10-11,13-14,16H,8-9,12,15H2,1H3/b19-16-
InChIKeyQNPDGFCDAGCWMP-MNDPQUGUSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enoxy]silane
CID 11374991
4-phenylselanyl-3-phenylsulfanylbut-3-en-1-ol
CID 71443728
(6-anilino-6-oxohexyl) acetate
CID 154158064
[(E)-5-methylidene-7-phenylhept-6-enyl] acetate
CID 102460248
[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
CID 101049476
5-acetyloxypentanoic acid
CID 12642003
(5Z,7Z)-5,8-bis(phenylsulfanyl)dodeca-5,7-diene-1,12-diol
CID 102303025
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
22-acetyloxydocosanoic acid
CID 91481566
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
13-acetyloxytridecanoic acid
CID 10084643
4-(N-phenylanilino)butyl acetate
CID 2782353

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate?
The IUPAC name of [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate (CID 11350249) is [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate.
What is the SMILES notation for [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate?
The canonical SMILES for [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate is CC(=O)OCCCC/C(=C/[Se]c1ccccc1)Sc1ccccc1.
What is the InChIKey of [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate?
The InChIKey is QNPDGFCDAGCWMP-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H22O2SSe/c1-17(21)22-15-9-8-12-19(23-18-10-4-2-5-11-18)16-24-20-13-6-3-7-14-20/h2-7,10-11,13-14,16H,8-9,12,15H2,1H3/b19-16-.
What are the key properties of [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate?
[(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate has a molecular weight of 405.42 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-phenylselanyl-5-phenylsulfanylhex-5-enyl] acetate is sourced from PubChem (CID 11350249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).