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

C12H20O2S — CID 79894180

IUPAC1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
SMILESCCC(=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20O2S/c1-2-11(13)7-10-3-5-14-12(8-10)4-6-15-9-12/h10H,2-9H2,1H3
InChIKeyZLWGQLZAOYTRPS-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.66
Rot. Bonds3

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

1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one (PubChem CID 79894180) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one.

Molecular Properties

Compound Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
PubChem CID79894180
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
SMILESCCC(=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C12H20O2S/c1-2-11(13)7-10-3-5-14-12(8-10)4-6-15-9-12/h10H,2-9H2,1H3
InChIKeyZLWGQLZAOYTRPS-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The IUPAC name of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one (CID 79894180) is 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one.
What is the SMILES notation for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The canonical SMILES for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one is CCC(=O)CC1CCOC2(CCSC2)C1.
What is the InChIKey of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The InChIKey is ZLWGQLZAOYTRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-2-11(13)7-10-3-5-14-12(8-10)4-6-15-9-12/h10H,2-9H2,1H3.
What are the key properties of 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one has a molecular weight of 228.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one is sourced from PubChem (CID 79894180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).