(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C19H19N3OS — CID 692313

IUPAC(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)[C@H](C#N)C12CCCCC2
InChIInChI=1S/C19H19N3OS/c20-11-15-17(23)22-18(24-13-14-7-3-1-4-8-14)16(12-21)19(15)9-5-2-6-10-19/h1,3-4,7-8,15H,2,5-6,9-10,13H2,(H,22,23)/t15-/m0/s1
InChIKeyPDHWWQMYBJCWCC-HNNXBMFYSA-N
MW337.45 g/mol
LogP3.88
Rot. Bonds3

About (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 692313) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID692313
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)[C@H](C#N)C12CCCCC2
InChIInChI=1S/C19H19N3OS/c20-11-15-17(23)22-18(24-13-14-7-3-1-4-8-14)16(12-21)19(15)9-5-2-6-10-19/h1,3-4,7-8,15H,2,5-6,9-10,13H2,(H,22,23)/t15-/m0/s1
InChIKeyPDHWWQMYBJCWCC-HNNXBMFYSA-N
XLogP3.88
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-9-benzylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 747836
4-[(4-bromophenyl)methylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 2961998
4-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanylmethylsulfanyl]-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 3771552
9-ethylsulfanyl-7-oxo-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 2833674
7-oxo-9-propylsulfanyl-8-azaspiro[4.5]dec-9-ene-6,10-dicarbonitrile
CID 3817846
(1R)-4-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 6581066
N-(4-chlorophenyl)-2-[[(1S)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetamide
CID 1015301
2-[[(1R)-1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7029077
2-[(1,5-dicyano-2-oxo-3-azaspiro[5.5]undec-4-en-4-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 3144022
2-oxo-4-selanyl-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
CID 5073818
N-(2-benzylsulfanylethyl)-2-[[(3R)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7637290
N-benzyl-2-[[(3S)-3,5-dicyano-4,4-dimethyl-2-oxo-1,3-dihydropyridin-6-yl]sulfanyl]acetamide
CID 7613641

Frequently Asked Questions

What is the IUPAC name of (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 692313) is (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is N#CC1=C(SCc2ccccc2)NC(=O)[C@H](C#N)C12CCCCC2.
What is the InChIKey of (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is PDHWWQMYBJCWCC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3OS/c20-11-15-17(23)22-18(24-13-14-7-3-1-4-8-14)16(12-21)19(15)9-5-2-6-10-19/h1,3-4,7-8,15H,2,5-6,9-10,13H2,(H,22,23)/t15-/m0/s1.
What are the key properties of (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
(1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 337.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-benzylsulfanyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 692313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).