1-oxa-4-thiaspiro[4.5]decan-6-one

C8H12O2S — CID 548270

IUPAC1-oxa-4-thiaspiro[4.5]decan-6-one
SMILESO=C1CCCCC12OCCS2
InChIInChI=1S/C8H12O2S/c9-7-3-1-2-4-8(7)10-5-6-11-8/h1-6H2
InChIKeyQXIWWQAAIUTCKQ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.59
Rot. Bonds

About 1-oxa-4-thiaspiro[4.5]decan-6-one

1-oxa-4-thiaspiro[4.5]decan-6-one (PubChem CID 548270) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-oxa-4-thiaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name1-oxa-4-thiaspiro[4.5]decan-6-one
PubChem CID548270
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC Name1-oxa-4-thiaspiro[4.5]decan-6-one
SMILESO=C1CCCCC12OCCS2
InChIInChI=1S/C8H12O2S/c9-7-3-1-2-4-8(7)10-5-6-11-8/h1-6H2
InChIKeyQXIWWQAAIUTCKQ-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxa-4-thiaspiro[4.5]decan-6-one?
The IUPAC name of 1-oxa-4-thiaspiro[4.5]decan-6-one (CID 548270) is 1-oxa-4-thiaspiro[4.5]decan-6-one.
What is the SMILES notation for 1-oxa-4-thiaspiro[4.5]decan-6-one?
The canonical SMILES for 1-oxa-4-thiaspiro[4.5]decan-6-one is O=C1CCCCC12OCCS2.
What is the InChIKey of 1-oxa-4-thiaspiro[4.5]decan-6-one?
The InChIKey is QXIWWQAAIUTCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c9-7-3-1-2-4-8(7)10-5-6-11-8/h1-6H2.
What are the key properties of 1-oxa-4-thiaspiro[4.5]decan-6-one?
1-oxa-4-thiaspiro[4.5]decan-6-one has a molecular weight of 172.25 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxa-4-thiaspiro[4.5]decan-6-one is sourced from PubChem (CID 548270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).