benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine

C28H34N2O2S — CID 142138024

IUPACbenzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine
SMILESCC.CC1CCN(Oc2ccccc2)C1.N#Cc1ccccc1.c1ccc2c(c1)OCCS2
InChIInChI=1S/C11H15NO.C8H8OS.C7H5N.C2H6/c1-10-7-8-12(9-10)13-11-5-3-2-4-6-11;1-2-4-8-7(3-1)9-5-6-10-8;8-6-7-4-2-1-3-5-7;1-2/h2-6,10H,7-9H2,1H3;1-4H,5-6H2;1-5H;1-2H3
InChIKeyDOGZLWXYROYFDA-UHFFFAOYSA-N
MW462.66 g/mol
LogP7.08
Rot. Bonds2

About benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine

benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine (PubChem CID 142138024) has the molecular formula C28H34N2O2S and a molecular weight of 462.66 g/mol. Its IUPAC name is benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine.

Molecular Properties

Compound Namebenzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine
PubChem CID142138024
Molecular FormulaC28H34N2O2S
Molecular Weight462.66 g/mol
Exact Mass462.23
IUPAC Namebenzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine
SMILESCC.CC1CCN(Oc2ccccc2)C1.N#Cc1ccccc1.c1ccc2c(c1)OCCS2
InChIInChI=1S/C11H15NO.C8H8OS.C7H5N.C2H6/c1-10-7-8-12(9-10)13-11-5-3-2-4-6-11;1-2-4-8-7(3-1)9-5-6-10-8;8-6-7-4-2-1-3-5-7;1-2/h2-6,10H,7-9H2,1H3;1-4H,5-6H2;1-5H;1-2H3
InChIKeyDOGZLWXYROYFDA-UHFFFAOYSA-N
XLogP7.08
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzoxathiin-6-amine;3-ethyl-3-methyl-1-phenoxyazetidine;phenol
CID 142138039
benzonitrile;5-fluoro-2,3-dihydro-1,4-benzoxathiine;1-(2-phenoxyethyl)pyrrolidine
CID 142138037
2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol
CID 142823270
3-azabicyclo[3.1.0]hexane;2,3-dihydro-1,4-benzoxathiine
CID 166097158
(14N)benzonitrile
CID 102268532
2,5,18,21-tetraoxa-8,15-dithiatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 132837663
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
3-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]benzonitrile
CID 43288589
benzonitrile;(2S)-2-methylpyrrolidine;hydrobromide
CID 158350382
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 76775692

Frequently Asked Questions

What is the IUPAC name of benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine?
The IUPAC name of benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine (CID 142138024) is benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine.
What is the SMILES notation for benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine?
The canonical SMILES for benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine is CC.CC1CCN(Oc2ccccc2)C1.N#Cc1ccccc1.c1ccc2c(c1)OCCS2.
What is the InChIKey of benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine?
The InChIKey is DOGZLWXYROYFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C8H8OS.C7H5N.C2H6/c1-10-7-8-12(9-10)13-11-5-3-2-4-6-11;1-2-4-8-7(3-1)9-5-6-10-8;8-6-7-4-2-1-3-5-7;1-2/h2-6,10H,7-9H2,1H3;1-4H,5-6H2;1-5H;1-2H3.
What are the key properties of benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine?
benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine has a molecular weight of 462.66 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;2,3-dihydro-1,4-benzoxathiine;ethane;3-methyl-1-phenoxypyrrolidine is sourced from PubChem (CID 142138024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).