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

C22H27NO2S — CID 154679959

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(SC)CC3)CC2=O)c(C)c1
InChIInChI=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
InChIKeyQCGHVBKUHMEQSN-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.05
Rot. Bonds2

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 Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID154679959
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-methylsulfanyl-3-azaspiro[5.5]undecane-8,10-dione
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(SC)CC3)CC2=O)c(C)c1
InChIInChI=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
InChIKeyQCGHVBKUHMEQSN-UHFFFAOYSA-N
XLogP4.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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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).