3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one

C13H22O2S — CID 79894494

IUPAC3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
SMILESCC(C)C(=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C13H22O2S/c1-10(2)12(14)7-11-3-5-15-13(8-11)4-6-16-9-13/h10-11H,3-9H2,1-2H3
InChIKeyQAODNWDIIDITNI-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.90
Rot. Bonds3

About 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one

3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one (PubChem CID 79894494) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
PubChem CID79894494
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
SMILESCC(C)C(=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C13H22O2S/c1-10(2)12(14)7-11-3-5-15-13(8-11)4-6-16-9-13/h10-11H,3-9H2,1-2H3
InChIKeyQAODNWDIIDITNI-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79894570
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-2-amine
CID 81021521
4-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-3-ol
CID 79923999
N-(6-oxa-2-thiaspiro[4.5]decan-9-ylmethyl)propan-2-amine
CID 79915541
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-ol
CID 79922491
ethyl 5-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4-oxopentanoate
CID 79920520
N-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-amine
CID 79922985
2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N-propylpropan-1-amine
CID 79923979
2-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-N-propan-2-ylpropan-1-amine
CID 79922745
2-methyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-ylmethyl)propan-1-amine
CID 79914967
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-one
CID 115788152
3-amino-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116564639

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one (CID 79894494) is 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one is CC(C)C(=O)CC1CCOC2(CCSC2)C1.
What is the InChIKey of 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The InChIKey is QAODNWDIIDITNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-10(2)12(14)7-11-3-5-15-13(8-11)4-6-16-9-13/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one has a molecular weight of 242.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one is sourced from PubChem (CID 79894494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).