7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one

C8H12O3S — CID 87163817

IUPAC7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1S)OCCO2
InChIInChI=1S/C8H12O3S/c9-6-1-2-8(5-7(6)12)10-3-4-11-8/h7,12H,1-5H2
InChIKeyVXTVRGLMXUQSKD-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.78
Rot. Bonds

About 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one

7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one (PubChem CID 87163817) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one
PubChem CID87163817
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CC1S)OCCO2
InChIInChI=1S/C8H12O3S/c9-6-1-2-8(5-7(6)12)10-3-4-11-8/h7,12H,1-5H2
InChIKeyVXTVRGLMXUQSKD-UHFFFAOYSA-N
XLogP0.78
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one?
The IUPAC name of 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one (CID 87163817) is 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one.
What is the SMILES notation for 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one?
The canonical SMILES for 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one is O=C1CCC2(CC1S)OCCO2.
What is the InChIKey of 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one?
The InChIKey is VXTVRGLMXUQSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c9-6-1-2-8(5-7(6)12)10-3-4-11-8/h7,12H,1-5H2.
What are the key properties of 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one?
7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one has a molecular weight of 188.25 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanyl-1,4-dioxaspiro[4.5]decan-8-one is sourced from PubChem (CID 87163817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).