1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone

C18H26N2O2S — CID 164691764

IUPAC1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone
SMILESCN1CC[C@H](O)[C@@]2(CCCN(C(=O)CSc3ccccc3)C2)C1
InChIInChI=1S/C18H26N2O2S/c1-19-11-8-16(21)18(13-19)9-5-10-20(14-18)17(22)12-23-15-6-3-2-4-7-15/h2-4,6-7,16,21H,5,8-14H2,1H3/t16-,18-/m0/s1
InChIKeyZZGCFFDTFKXATO-WMZOPIPTSA-N
MW334.48 g/mol
LogP2.08
Rot. Bonds3

About 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone

1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone (PubChem CID 164691764) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone
PubChem CID164691764
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone
SMILESCN1CC[C@H](O)[C@@]2(CCCN(C(=O)CSc3ccccc3)C2)C1
InChIInChI=1S/C18H26N2O2S/c1-19-11-8-16(21)18(13-19)9-5-10-20(14-18)17(22)12-23-15-6-3-2-4-7-15/h2-4,6-7,16,21H,5,8-14H2,1H3/t16-,18-/m0/s1
InChIKeyZZGCFFDTFKXATO-WMZOPIPTSA-N
XLogP2.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone (CID 164691764) is 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone is CN1CC[C@H](O)[C@@]2(CCCN(C(=O)CSc3ccccc3)C2)C1.
What is the InChIKey of 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone?
The InChIKey is ZZGCFFDTFKXATO-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-19-11-8-16(21)18(13-19)9-5-10-20(14-18)17(22)12-23-15-6-3-2-4-7-15/h2-4,6-7,16,21H,5,8-14H2,1H3/t16-,18-/m0/s1.
What are the key properties of 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone?
1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone has a molecular weight of 334.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 164691764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).