2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane

C12H24N2OS — CID 171827082

IUPAC2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane
SMILESCCC1N(S(=O)C(C)(C)C)CC12CCNC2
InChIInChI=1S/C12H24N2OS/c1-5-10-12(6-7-13-8-12)9-14(10)16(15)11(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyPEZZNQXYLCRCEX-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.52
Rot. Bonds2

About 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane

2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane (PubChem CID 171827082) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane
PubChem CID171827082
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane
SMILESCCC1N(S(=O)C(C)(C)C)CC12CCNC2
InChIInChI=1S/C12H24N2OS/c1-5-10-12(6-7-13-8-12)9-14(10)16(15)11(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyPEZZNQXYLCRCEX-UHFFFAOYSA-N
XLogP1.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane?
The IUPAC name of 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane (CID 171827082) is 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane is CCC1N(S(=O)C(C)(C)C)CC12CCNC2.
What is the InChIKey of 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane?
The InChIKey is PEZZNQXYLCRCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-5-10-12(6-7-13-8-12)9-14(10)16(15)11(2,3)4/h10,13H,5-9H2,1-4H3.
What are the key properties of 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane?
2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane has a molecular weight of 244.40 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfinyl-3-ethyl-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 171827082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).