3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one

C12H21NO2S — CID 90510583

IUPAC3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCC2(CC1)OCCS2
InChIInChI=1S/C12H21NO2S/c1-10(2)9-11(14)13-5-3-12(4-6-13)15-7-8-16-12/h10H,3-9H2,1-2H3
InChIKeyNSHCIJOCZOILHW-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.11
Rot. Bonds2

About 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one

3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one (PubChem CID 90510583) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one
PubChem CID90510583
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one
SMILESCC(C)CC(=O)N1CCC2(CC1)OCCS2
InChIInChI=1S/C12H21NO2S/c1-10(2)9-11(14)13-5-3-12(4-6-13)15-7-8-16-12/h10H,3-9H2,1-2H3
InChIKeyNSHCIJOCZOILHW-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 56764609
2-cyclopentyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510592
cyclopropyl(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 56764607
2-naphthalen-1-yl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510652
2-[2-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]isoindole-1,3-dione
CID 90510674
2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510623
formaldehyde;3-methyl-1-morpholin-4-ylbutan-1-one
CID 143869951
(2-methoxyphenyl)-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 56764624
3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 811452
8-(3-methylbutanoyl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110493938
N-(thiophen-2-ylmethyl)-1-oxa-4-thia-8-azaspiro[4.5]decane-8-carboxamide
CID 56764711
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methylpropylamino)ethanone
CID 108993208

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one (CID 90510583) is 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one is CC(C)CC(=O)N1CCC2(CC1)OCCS2.
What is the InChIKey of 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one?
The InChIKey is NSHCIJOCZOILHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-10(2)9-11(14)13-5-3-12(4-6-13)15-7-8-16-12/h10H,3-9H2,1-2H3.
What are the key properties of 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one?
3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one has a molecular weight of 243.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)butan-1-one is sourced from PubChem (CID 90510583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).