(1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one

C11H12OS2 — CID 10443625

IUPAC(1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one
SMILESO=C1C=C[C@@H]2C=C[C@H]1CC21SCCS1
InChIInChI=1S/C11H12OS2/c12-10-4-3-9-2-1-8(10)7-11(9)13-5-6-14-11/h1-4,8-9H,5-7H2/t8-,9-/m0/s1
InChIKeyOKPFEMNTJOSPKG-IUCAKERBSA-N
MW224.35 g/mol
LogP2.49
Rot. Bonds

About (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one

(1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one (PubChem CID 10443625) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one.

Molecular Properties

Compound Name(1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one
PubChem CID10443625
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Name(1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one
SMILESO=C1C=C[C@@H]2C=C[C@H]1CC21SCCS1
InChIInChI=1S/C11H12OS2/c12-10-4-3-9-2-1-8(10)7-11(9)13-5-6-14-11/h1-4,8-9H,5-7H2/t8-,9-/m0/s1
InChIKeyOKPFEMNTJOSPKG-IUCAKERBSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one?
The IUPAC name of (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one (CID 10443625) is (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one.
What is the SMILES notation for (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one?
The canonical SMILES for (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one is O=C1C=C[C@@H]2C=C[C@H]1CC21SCCS1.
What is the InChIKey of (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one?
The InChIKey is OKPFEMNTJOSPKG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H12OS2/c12-10-4-3-9-2-1-8(10)7-11(9)13-5-6-14-11/h1-4,8-9H,5-7H2/t8-,9-/m0/s1.
What are the key properties of (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one?
(1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one has a molecular weight of 224.35 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one is sourced from PubChem (CID 10443625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).