spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one

C11H12OS2 — CID 85085700

IUPACspiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one
SMILESO=C1C=CC2C=CC1CC21SCCS1
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
InChIKeyOKPFEMNTJOSPKG-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.49
Rot. Bonds

About spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one

spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one (PubChem CID 85085700) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one.

Molecular Properties

Compound Namespiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one
PubChem CID85085700
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Namespiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one
SMILESO=C1C=CC2C=CC1CC21SCCS1
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
InChIKeyOKPFEMNTJOSPKG-UHFFFAOYSA-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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Related Compounds

7-Oxotetrahydrobenzo[b]thiophene
CID 129794489
3,6,7,7a-tetrahydro-1H-2-benzothiophen-5-one
CID 134863553
3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one
CID 54002431
1-Thiaspiro[4.5]dec-8-en-7-one
CID 54185577
3,3a,7,7a-tetrahydro-2H-1-benzothiophen-4-one
CID 54455337
(3aR)-3,3a,7,7a-tetrahydro-1H-2-benzothiophen-4-one
CID 57022150
6-[2-(Thiolan-1-ium-1-yl)ethyl]cyclohex-2-en-1-one
CID 59824593
5-(Cyclohex-2-ene-1-carbonyl)thiophen-3-one
CID 70096879
4-(Thiolane-3-carbonyl)cyclohexa-2,5-dien-1-one
CID 155223497
(1'S,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one
CID 9991220
(1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]non-6-ene]-2'-one
CID 10398805
(1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one
CID 10443625

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one?
The IUPAC name of spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one (CID 85085700) is spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one.
What is the SMILES notation for spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one?
The canonical SMILES for spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one is O=C1C=CC2C=CC1CC21SCCS1.
What is the InChIKey of spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one?
The InChIKey is OKPFEMNTJOSPKG-UHFFFAOYSA-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.
What are the key properties of spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one?
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 spiro[1,3-dithiolane-2,9'-bicyclo[3.2.2]nona-3,6-diene]-2'-one is sourced from PubChem (CID 85085700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).