2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile

C15H26N2O2S — CID 111511017

IUPAC2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile
SMILESCCOC1CC(O)C12CCN(CCCSCC#N)CC2
InChIInChI=1S/C15H26N2O2S/c1-2-19-14-12-13(18)15(14)4-8-17(9-5-15)7-3-10-20-11-6-16/h13-14,18H,2-5,7-12H2,1H3
InChIKeyPVLGQKAGCSXJIS-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.89
Rot. Bonds7

About 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile

2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile (PubChem CID 111511017) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile
PubChem CID111511017
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile
SMILESCCOC1CC(O)C12CCN(CCCSCC#N)CC2
InChIInChI=1S/C15H26N2O2S/c1-2-19-14-12-13(18)15(14)4-8-17(9-5-15)7-3-10-20-11-6-16/h13-14,18H,2-5,7-12H2,1H3
InChIKeyPVLGQKAGCSXJIS-UHFFFAOYSA-N
XLogP1.89
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-3-ethoxy-7-[2-[(2R)-oxolan-2-yl]ethyl]-7-azaspiro[3.5]nonan-1-ol
CID 124829652
3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile
CID 146125489
(1S,3R)-7-(3-methylsulfanylpropyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72893259
4-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)benzonitrile
CID 86777838
(1R,3R)-3-ethoxy-7-oxaspiro[3.5]nonan-1-ol
CID 97300110
(1S,3R)-3-ethoxy-7-oxaspiro[3.5]nonan-1-ol
CID 97300107
7-benzyl-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457282
1-(azepan-1-yl)-2-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 111457366
(1S,3R)-3-ethoxyspiro[3.5]nonan-1-ol
CID 95396494
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)pentan-1-one
CID 111456860
7-[(4-chlorophenyl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457307
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-methylbutan-1-one
CID 111456794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile?
The IUPAC name of 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile (CID 111511017) is 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile.
What is the SMILES notation for 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile?
The canonical SMILES for 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile is CCOC1CC(O)C12CCN(CCCSCC#N)CC2.
What is the InChIKey of 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile?
The InChIKey is PVLGQKAGCSXJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-2-19-14-12-13(18)15(14)4-8-17(9-5-15)7-3-10-20-11-6-16/h13-14,18H,2-5,7-12H2,1H3.
What are the key properties of 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile?
2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile has a molecular weight of 298.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)propylsulfanyl]acetonitrile is sourced from PubChem (CID 111511017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).