spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one

C11H14OS2 — CID 117070017

IUPACspiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one
SMILESO=C1CCC2C1=CCC21SCCCS1
InChIInChI=1S/C11H14OS2/c12-10-3-2-9-8(10)4-5-11(9)13-6-1-7-14-11/h4,9H,1-3,5-7H2
InChIKeyVLVPXPXJNFKTST-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.86
Rot. Bonds

About spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one

spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one (PubChem CID 117070017) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one.

Molecular Properties

Compound Namespiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one
PubChem CID117070017
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Namespiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one
SMILESO=C1CCC2C1=CCC21SCCCS1
InChIInChI=1S/C11H14OS2/c12-10-3-2-9-8(10)4-5-11(9)13-6-1-7-14-11/h4,9H,1-3,5-7H2
InChIKeyVLVPXPXJNFKTST-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohex-2-en-1-ylcyclohex-2-en-1-one
CID 101209775
(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one
CID 130737213
1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone
CID 12637247
1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-4-one
CID 11073761
1,2,5,6,7,8a-hexahydroazulene-4,8-dione
CID 71323391
5-(2-methoxy-1,3-dithian-2-yl)pyrrolidin-2-one
CID 102136140
5,6-dihydro-4H-pentalen-2-one
CID 12679298
(4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
CID 10987373
1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one
CID 11152591
1-[[(1R,9aS)-spiro[1,2,3,4,6,7,8,9a-octahydroquinolizine-9,2'-1,3-dithiane]-1-yl]methyl]piperidine-2,6-dione
CID 11440066
(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one
CID 101422473
6,10-dithiaspiro[4.5]dec-2-ene
CID 101183759

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one?
The IUPAC name of spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one (CID 117070017) is spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one.
What is the SMILES notation for spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one?
The canonical SMILES for spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one is O=C1CCC2C1=CCC21SCCCS1.
What is the InChIKey of spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one?
The InChIKey is VLVPXPXJNFKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c12-10-3-2-9-8(10)4-5-11(9)13-6-1-7-14-11/h4,9H,1-3,5-7H2.
What are the key properties of spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one?
spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one has a molecular weight of 226.37 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one is sourced from PubChem (CID 117070017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).