(E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol

C23H30O2SSe — CID 102275515

IUPAC(E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol
SMILESCCCCCCC/C(=C(\[Se]c1ccccc1)C(C)O)S(=O)c1ccccc1
InChIInChI=1S/C23H30O2SSe/c1-3-4-5-6-13-18-22(26(25)20-14-9-7-10-15-20)23(19(2)24)27-21-16-11-8-12-17-21/h7-12,14-17,19,24H,3-6,13,18H2,1-2H3/b23-22+
InChIKeyZCHZXTCLULPPLZ-GHVJWSGMSA-N
MW449.52 g/mol
LogP4.78
Rot. Bonds11

About (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol

(E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol (PubChem CID 102275515) has the molecular formula C23H30O2SSe and a molecular weight of 449.52 g/mol. Its IUPAC name is (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol
PubChem CID102275515
Molecular FormulaC23H30O2SSe
Molecular Weight449.52 g/mol
Exact Mass450.11
IUPAC Name(E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol
SMILESCCCCCCC/C(=C(\[Se]c1ccccc1)C(C)O)S(=O)c1ccccc1
InChIInChI=1S/C23H30O2SSe/c1-3-4-5-6-13-18-22(26(25)20-14-9-7-10-15-20)23(19(2)24)27-21-16-11-8-12-17-21/h7-12,14-17,19,24H,3-6,13,18H2,1-2H3/b23-22+
InChIKeyZCHZXTCLULPPLZ-GHVJWSGMSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(E)-3-phenylselanylnon-3-en-2-ol
CID 177482201
Se-phenyl (Z)-3-phenylselanylnon-2-eneselenoate
CID 10575525
[(Z)-dodec-5-en-5-yl]selanylbenzene
CID 134921010
N-(2-phenylpropylideneamino)heptanamide
CID 4588696
octadecylsulfinylbenzene
CID 10937741
1-phenylheptadecan-1-one
CID 577626
benzoic acid;dodecanoic acid;3-methylpentane-2,4-diol
CID 159623984
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
cumene;octanoic acid
CID 174815768
(1S,2S)-1-hydroxy-2-methyl-1-phenylnonan-3-one
CID 102384202
non-1-enylsulfinylbenzene
CID 71319651

Frequently Asked Questions

What is the IUPAC name of (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol?
The IUPAC name of (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol (CID 102275515) is (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol.
What is the SMILES notation for (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol?
The canonical SMILES for (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol is CCCCCCC/C(=C(\[Se]c1ccccc1)C(C)O)S(=O)c1ccccc1.
What is the InChIKey of (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol?
The InChIKey is ZCHZXTCLULPPLZ-GHVJWSGMSA-N. The full InChI is InChI=1S/C23H30O2SSe/c1-3-4-5-6-13-18-22(26(25)20-14-9-7-10-15-20)23(19(2)24)27-21-16-11-8-12-17-21/h7-12,14-17,19,24H,3-6,13,18H2,1-2H3/b23-22+.
What are the key properties of (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol?
(E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol has a molecular weight of 449.52 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(benzenesulfinyl)-3-phenylselanylundec-3-en-2-ol is sourced from PubChem (CID 102275515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).