1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone

C12H19NO3S — CID 79040739

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone
SMILESO=C(C1CCCS1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19NO3S/c14-11(10-2-1-9-17-10)13-5-3-12(4-6-13)15-7-8-16-12/h10H,1-9H2
InChIKeyZMHWNULVICPIIK-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.25
Rot. Bonds1

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone (PubChem CID 79040739) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone
PubChem CID79040739
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone
SMILESO=C(C1CCCS1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19NO3S/c14-11(10-2-1-9-17-10)13-5-3-12(4-6-13)15-7-8-16-12/h10H,1-9H2
InChIKeyZMHWNULVICPIIK-UHFFFAOYSA-N
XLogP1.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone (CID 79040739) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone is O=C(C1CCCS1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone?
The InChIKey is ZMHWNULVICPIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c14-11(10-2-1-9-17-10)13-5-3-12(4-6-13)15-7-8-16-12/h10H,1-9H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone has a molecular weight of 257.35 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiolan-2-yl)methanone is sourced from PubChem (CID 79040739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).