2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium

C20H23NOSSe — CID 101175078

IUPAC2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCS[C@@H](C)c1ccccc1[Se]CC1CCC(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C20H23NOSSe/c1-15(23-2)18-10-6-7-11-20(18)24-14-17-12-13-19(21(17)22)16-8-4-3-5-9-16/h3-11,15,17H,12-14H2,1-2H3/t15-,17?/m0/s1
InChIKeyMZVJLQZLWSMFBP-MYJWUSKBSA-N
MW404.44 g/mol
LogP4.02
Rot. Bonds6

About 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium

2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 101175078) has the molecular formula C20H23NOSSe and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID101175078
Molecular FormulaC20H23NOSSe
Molecular Weight404.44 g/mol
Exact Mass405.07
IUPAC Name2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium
SMILESCS[C@@H](C)c1ccccc1[Se]CC1CCC(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C20H23NOSSe/c1-15(23-2)18-10-6-7-11-20(18)24-14-17-12-13-19(21(17)22)16-8-4-3-5-9-16/h3-11,15,17H,12-14H2,1-2H3/t15-,17?/m0/s1
InChIKeyMZVJLQZLWSMFBP-MYJWUSKBSA-N
XLogP4.02
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium (CID 101175078) is 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium is CS[C@@H](C)c1ccccc1[Se]CC1CCC(c2ccccc2)=[N+]1[O-].
What is the InChIKey of 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is MZVJLQZLWSMFBP-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H23NOSSe/c1-15(23-2)18-10-6-7-11-20(18)24-14-17-12-13-19(21(17)22)16-8-4-3-5-9-16/h3-11,15,17H,12-14H2,1-2H3/t15-,17?/m0/s1.
What are the key properties of 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium?
2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 404.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1S)-1-methylsulfanylethyl]phenyl]selanylmethyl]-1-oxido-5-phenyl-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 101175078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).