(1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C19H27N3OS — CID 7108684

IUPAC(1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCCCCCSC1=C(C#N)C2(CCC(C)CC2)[C@H](C#N)C(=O)N1
InChIInChI=1S/C19H27N3OS/c1-3-4-5-6-11-24-18-16(13-21)19(9-7-14(2)8-10-19)15(12-20)17(23)22-18/h14-15H,3-11H2,1-2H3,(H,22,23)/t14?,15-,19?/m1/s1
InChIKeyWLFMWNBXGPYKNO-XAUUPUKJSA-N
MW345.51 g/mol
LogP4.50
Rot. Bonds6

About (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

(1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 7108684) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID7108684
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name(1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCCCCCSC1=C(C#N)C2(CCC(C)CC2)[C@H](C#N)C(=O)N1
InChIInChI=1S/C19H27N3OS/c1-3-4-5-6-11-24-18-16(13-21)19(9-7-14(2)8-10-19)15(12-20)17(23)22-18/h14-15H,3-11H2,1-2H3,(H,22,23)/t14?,15-,19?/m1/s1
InChIKeyWLFMWNBXGPYKNO-XAUUPUKJSA-N
XLogP4.50
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 7108684) is (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CCCCCCSC1=C(C#N)C2(CCC(C)CC2)[C@H](C#N)C(=O)N1.
What is the InChIKey of (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is WLFMWNBXGPYKNO-XAUUPUKJSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-4-5-6-11-24-18-16(13-21)19(9-7-14(2)8-10-19)15(12-20)17(23)22-18/h14-15H,3-11H2,1-2H3,(H,22,23)/t14?,15-,19?/m1/s1.
What are the key properties of (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
(1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 345.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-hexylsulfanyl-9-methyl-2-oxo-3-azaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 7108684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).