9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione

C22H27NO2S — CID 154679959

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 154679959) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

• Compound Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
• PubChem CID: 154679959
• Molecular Formula: C22H27NO2S
• Molecular Weight: 369.53 g/mol
• Exact Mass: 369.18
• IUPAC Name: 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
• SMILES: CC#Cc1cc(C)c(C2C(=O)CC3(CCN(SC)CC3)CC2=O)c(C)c1
• InChI: InChI=1S/C22H27NO2S/c1-5-6-17-11-15(2)20(16(3)12-17)21-18(24)13-22(14-19(21)25)7-9-23(26-4)10-8-22/h11-12,21H,7-10,13-14H2,1-4H3
• InChIKey: QCGHVBKUHMEQSN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione?

The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione (CID 154679959) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione.

What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione?

The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(SC)CC3)CC2=O)c(C)c1.

What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione?

The InChIKey is QCGHVBKUHMEQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-5-6-17-11-15(2)20(16(3)12-17)21-18(24)13-22(14-19(21)25)7-9-23(26-4)10-8-22/h11-12,21H,7-10,13-14H2,1-4H3.

What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione?

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 369.53 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 154679959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).