(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile

C18H17N3OS — CID 747836

IUPAC(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)[C@H](C#N)C12CCCC2
InChIInChI=1S/C18H17N3OS/c19-10-14-16(22)21-17(23-12-13-6-2-1-3-7-13)15(11-20)18(14)8-4-5-9-18/h1-3,6-7,14H,4-5,8-9,12H2,(H,21,22)/t14-/m0/s1
InChIKeyONDCHMPVUDSJAD-AWEZNQCLSA-N
MW323.42 g/mol
LogP3.48
Rot. Bonds3

About (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile

(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (PubChem CID 747836) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.

Molecular Properties

Compound Name(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
PubChem CID747836
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)[C@H](C#N)C12CCCC2
InChIInChI=1S/C18H17N3OS/c19-10-14-16(22)21-17(23-12-13-6-2-1-3-7-13)15(11-20)18(14)8-4-5-9-18/h1-3,6-7,14H,4-5,8-9,12H2,(H,21,22)/t14-/m0/s1
InChIKeyONDCHMPVUDSJAD-AWEZNQCLSA-N
XLogP3.48
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The IUPAC name of (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile (CID 747836) is (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile.
What is the SMILES notation for (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The canonical SMILES for (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is N#CC1=C(SCc2ccccc2)NC(=O)[C@H](C#N)C12CCCC2.
What is the InChIKey of (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
The InChIKey is ONDCHMPVUDSJAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3OS/c19-10-14-16(22)21-17(23-12-13-6-2-1-3-7-13)15(11-20)18(14)8-4-5-9-18/h1-3,6-7,14H,4-5,8-9,12H2,(H,21,22)/t14-/m0/s1.
What are the key properties of (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile?
(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile has a molecular weight of 323.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile is sourced from PubChem (CID 747836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).