1-oxa-4-thiaspiro[4.4]nonan-9-one

C7H10O2S — CID 10975770

IUPAC1-oxa-4-thiaspiro[4.4]nonan-9-one
SMILESO=C1CCCC12OCCS2
InChIInChI=1S/C7H10O2S/c8-6-2-1-3-7(6)9-4-5-10-7/h1-5H2
InChIKeyCRRJRMRQHBFBRR-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.20
Rot. Bonds

About 1-oxa-4-thiaspiro[4.4]nonan-9-one

1-oxa-4-thiaspiro[4.4]nonan-9-one (PubChem CID 10975770) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-oxa-4-thiaspiro[4.4]nonan-9-one.

Molecular Properties

Compound Name1-oxa-4-thiaspiro[4.4]nonan-9-one
PubChem CID10975770
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name1-oxa-4-thiaspiro[4.4]nonan-9-one
SMILESO=C1CCCC12OCCS2
InChIInChI=1S/C7H10O2S/c8-6-2-1-3-7(6)9-4-5-10-7/h1-5H2
InChIKeyCRRJRMRQHBFBRR-UHFFFAOYSA-N
XLogP1.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.20
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[4.4]nonan-9-one?
The IUPAC name of 1-oxa-4-thiaspiro[4.4]nonan-9-one (CID 10975770) is 1-oxa-4-thiaspiro[4.4]nonan-9-one.
What is the SMILES notation for 1-oxa-4-thiaspiro[4.4]nonan-9-one?
The canonical SMILES for 1-oxa-4-thiaspiro[4.4]nonan-9-one is O=C1CCCC12OCCS2.
What is the InChIKey of 1-oxa-4-thiaspiro[4.4]nonan-9-one?
The InChIKey is CRRJRMRQHBFBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c8-6-2-1-3-7(6)9-4-5-10-7/h1-5H2.
What are the key properties of 1-oxa-4-thiaspiro[4.4]nonan-9-one?
1-oxa-4-thiaspiro[4.4]nonan-9-one has a molecular weight of 158.22 g/mol, XLogP of 1.20, 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[4.4]nonan-9-one is sourced from PubChem (CID 10975770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).