7-oxa-1-thiaspiro[5.5]undecan-10-one

C9H14O2S — CID 10375187

IUPAC7-oxa-1-thiaspiro[5.5]undecan-10-one
SMILESO=C1CCOC2(CCCCS2)C1
InChIInChI=1S/C9H14O2S/c10-8-3-5-11-9(7-8)4-1-2-6-12-9/h1-7H2
InChIKeyOQUVJRAJJYYFDA-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.98
Rot. Bonds

About 7-oxa-1-thiaspiro[5.5]undecan-10-one

7-oxa-1-thiaspiro[5.5]undecan-10-one (PubChem CID 10375187) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 7-oxa-1-thiaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name7-oxa-1-thiaspiro[5.5]undecan-10-one
PubChem CID10375187
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name7-oxa-1-thiaspiro[5.5]undecan-10-one
SMILESO=C1CCOC2(CCCCS2)C1
InChIInChI=1S/C9H14O2S/c10-8-3-5-11-9(7-8)4-1-2-6-12-9/h1-7H2
InChIKeyOQUVJRAJJYYFDA-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-oxa-1-thiaspiro[5.5]undecan-10-one?
The IUPAC name of 7-oxa-1-thiaspiro[5.5]undecan-10-one (CID 10375187) is 7-oxa-1-thiaspiro[5.5]undecan-10-one.
What is the SMILES notation for 7-oxa-1-thiaspiro[5.5]undecan-10-one?
The canonical SMILES for 7-oxa-1-thiaspiro[5.5]undecan-10-one is O=C1CCOC2(CCCCS2)C1.
What is the InChIKey of 7-oxa-1-thiaspiro[5.5]undecan-10-one?
The InChIKey is OQUVJRAJJYYFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c10-8-3-5-11-9(7-8)4-1-2-6-12-9/h1-7H2.
What are the key properties of 7-oxa-1-thiaspiro[5.5]undecan-10-one?
7-oxa-1-thiaspiro[5.5]undecan-10-one has a molecular weight of 186.28 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxa-1-thiaspiro[5.5]undecan-10-one is sourced from PubChem (CID 10375187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).