2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane

C11H22N2S — CID 138580292

IUPAC2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane
SMILESCSN1CCC2(C1)CN(C(C)(C)C)C2
InChIInChI=1S/C11H22N2S/c1-10(2,3)12-7-11(8-12)5-6-13(9-11)14-4/h5-9H2,1-4H3
InChIKeyCIFQDDNVSHKVQA-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.07
Rot. Bonds1

About 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane

2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane (PubChem CID 138580292) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane
PubChem CID138580292
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane
SMILESCSN1CCC2(C1)CN(C(C)(C)C)C2
InChIInChI=1S/C11H22N2S/c1-10(2,3)12-7-11(8-12)5-6-13(9-11)14-4/h5-9H2,1-4H3
InChIKeyCIFQDDNVSHKVQA-UHFFFAOYSA-N
XLogP2.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-7-(3,3-dimethylbutyl)-2,7-diazaspiro[3.4]octane
CID 153485931
2,6-ditert-butyl-2,6-diazaspiro[3.3]heptane;1,4-ditert-butylpiperazine
CID 159767975
2-tert-butyl-2-azaspiro[3.3]heptane
CID 58166810
2-tert-butyl-7-(2,2-dimethylpropyl)-2,7-diazaspiro[3.5]nonane
CID 171406778
2-tert-butyl-7-(2-ethoxyethyl)-2,7-diazaspiro[3.4]octane
CID 166567281
3,3-difluoro-1-methylsulfanylpyrrolidine
CID 123776215
2-tert-butyl-6,6-difluoro-2-azaspiro[3.3]heptane
CID 118441648
2-tert-butyl-2-azaspiro[4.4]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;6-tert-butyl-6-azaspiro[3.4]octane
CID 167549222
2-tert-butyl-8-(3,3-dimethylbutyl)-2,8-diazaspiro[4.5]decane
CID 153486080
ethane;7-methylsulfanyl-2,7-diazaspiro[3.5]nonane
CID 144923266
1-(2-tert-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3,3-dimethylbutan-2-one
CID 168726993
8-tert-butyl-8-azaspiro[4.5]decane;6-tert-butyl-6-azaspiro[3.5]nonane;7-tert-butyl-7-azaspiro[3.5]nonane;5-tert-butyl-5-azaspiro[2.5]octane;6-tert-butyl-6-azaspiro[2.5]octane;2-tert-butyl-2-azaspiro[5.5]undecane;3-tert-butyl-3-azaspiro[5.5]undecane
CID 159153104

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane?
The IUPAC name of 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane (CID 138580292) is 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane is CSN1CCC2(C1)CN(C(C)(C)C)C2.
What is the InChIKey of 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane?
The InChIKey is CIFQDDNVSHKVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-10(2,3)12-7-11(8-12)5-6-13(9-11)14-4/h5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane?
2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane has a molecular weight of 214.38 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-methylsulfanyl-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 138580292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).