5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane

C18H27NS — CID 79955203

IUPAC5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane
SMILESCc1ccc(C2CNCCC23CSCCC3(C)C)cc1
InChIInChI=1S/C18H27NS/c1-14-4-6-15(7-5-14)16-12-19-10-8-18(16)13-20-11-9-17(18,2)3/h4-7,16,19H,8-13H2,1-3H3
InChIKeyYSSSOHXTFSLUHR-UHFFFAOYSA-N
MW289.49 g/mol
LogP4.22
Rot. Bonds1

About 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane

5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane (PubChem CID 79955203) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane
PubChem CID79955203
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane
SMILESCc1ccc(C2CNCCC23CSCCC3(C)C)cc1
InChIInChI=1S/C18H27NS/c1-14-4-6-15(7-5-14)16-12-19-10-8-18(16)13-20-11-9-17(18,2)3/h4-7,16,19H,8-13H2,1-3H3
InChIKeyYSSSOHXTFSLUHR-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-methylphenyl)-3-azaspiro[5.6]dodecane
CID 79441835
3-methyl-11-(4-methylphenyl)-3,9-diazaspiro[5.5]undecane
CID 79441383
6-(4-chlorophenyl)-2-thia-8-azaspiro[4.5]decane
CID 79435047
6-phenyl-2-thia-8-azaspiro[4.5]decane
CID 79309118
3'-(4-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]
CID 79432560
4-(2-methoxyethyl)-4-methyl-3-(4-methylphenyl)piperidine
CID 79441381
2-methoxy-5-(4-methylphenyl)-7-azaspiro[3.5]nonane
CID 106824876
6-(4-methylphenyl)-2-oxa-8-azaspiro[4.5]decane
CID 79441453
5-(4-methylphenyl)-9-propyl-3-azaspiro[5.5]undecane
CID 79432333
6-(4-chlorophenyl)-1,1,3,3-tetramethyl-2-oxa-8-azaspiro[4.5]decane
CID 79913284
3-(4-chlorophenyl)-4-methyl-4-propan-2-ylpiperidine
CID 79435538
1-[(1R)-2,2-dimethylcyclopropyl]-4-methylbenzene
CID 144562671

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane?
The IUPAC name of 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane (CID 79955203) is 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane.
What is the SMILES notation for 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane?
The canonical SMILES for 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane is Cc1ccc(C2CNCCC23CSCCC3(C)C)cc1.
What is the InChIKey of 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane?
The InChIKey is YSSSOHXTFSLUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-14-4-6-15(7-5-14)16-12-19-10-8-18(16)13-20-11-9-17(18,2)3/h4-7,16,19H,8-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane?
5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane has a molecular weight of 289.49 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-11-(4-methylphenyl)-2-thia-9-azaspiro[5.5]undecane is sourced from PubChem (CID 79955203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).