1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one

C11H19NO3S — CID 112725542

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C11H19NO3S/c1-16-9-2-10(13)12-5-3-11(4-6-12)14-7-8-15-11/h2-9H2,1H3
InChIKeyAQELJRBYKLCYGY-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.11
Rot. Bonds3

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one (PubChem CID 112725542) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one
PubChem CID112725542
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C11H19NO3S/c1-16-9-2-10(13)12-5-3-11(4-6-12)14-7-8-15-11/h2-9H2,1H3
InChIKeyAQELJRBYKLCYGY-UHFFFAOYSA-N
XLogP1.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-iodoethanone
CID 54422172
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(propan-2-ylamino)propan-1-one
CID 109011707
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(3-methyldiazirin-3-yl)propan-1-one
CID 172882467
1-[4-methyl-4-(methylamino)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 115304384
5-bromo-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pentan-1-one
CID 107910404
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941979
3-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-1-morpholin-4-ylpropan-1-one
CID 42556966
1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)octan-1-one
CID 122136542
3-(cyclopentylamino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109013639
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methylpropylamino)ethanone
CID 108993208
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(dipropylamino)ethanone
CID 78897408
3-cyclohexyl-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)propan-1-one
CID 90510415

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one (CID 112725542) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one?
The InChIKey is AQELJRBYKLCYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-16-9-2-10(13)12-5-3-11(4-6-12)14-7-8-15-11/h2-9H2,1H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one has a molecular weight of 245.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 112725542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).