1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone

C12H18OS2 — CID 12637247

IUPAC1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone
SMILESCC(=O)C1=CCCC2(SCCCS2)C1C
InChIInChI=1S/C12H18OS2/c1-9-11(10(2)13)5-3-6-12(9)14-7-4-8-15-12/h5,9H,3-4,6-8H2,1-2H3
InChIKeyAPTCAUNXTZUTRO-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.50
Rot. Bonds1

About 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone

1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone (PubChem CID 12637247) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone.

Molecular Properties

Compound Name1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone
PubChem CID12637247
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone
SMILESCC(=O)C1=CCCC2(SCCCS2)C1C
InChIInChI=1S/C12H18OS2/c1-9-11(10(2)13)5-3-6-12(9)14-7-4-8-15-12/h5,9H,3-4,6-8H2,1-2H3
InChIKeyAPTCAUNXTZUTRO-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-methyl-1,2,3,6-tetrahydropyridin-5-yl)ethanone
CID 57231171
1-[(1S,3aR,7aR)-3a-hydroxy-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-4-yl]ethanone
CID 90345883
(1'R,4'S,12'S)-4'-methylspiro[1,3-dithiane-2,9'-2-oxatricyclo[6.3.1.04,12]dodec-7-ene]-3'-one
CID 10637706
1-[(1S,6R)-2-bicyclo[4.2.1]nona-2,7-dienyl]ethanone
CID 93498716
cyclohex-3-ene-1,2,3-tricarboxylic acid
CID 141047930
spiro[1,3-dithiane-2,4'-2,3,3a,5-tetrahydropentalene]-1'-one
CID 117070017
1-(2,4-dimethyl-3,4-dihydro-2H-azepin-5-yl)ethanone;ethane
CID 144788850
1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone
CID 11159867
1-[5-(2-methylphenyl)cyclopenten-1-yl]ethanone
CID 45102105
1-[5-[4-(dimethylamino)phenyl]cyclopenten-1-yl]ethanone
CID 45102172
1-[4-(1-adamantylamino)-7H-cyclopenta[b]pyridin-3-yl]ethanone
CID 58146328
(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696

Frequently Asked Questions

What is the IUPAC name of 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone?
The IUPAC name of 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone (CID 12637247) is 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone.
What is the SMILES notation for 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone?
The canonical SMILES for 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone is CC(=O)C1=CCCC2(SCCCS2)C1C.
What is the InChIKey of 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone?
The InChIKey is APTCAUNXTZUTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-9-11(10(2)13)5-3-6-12(9)14-7-4-8-15-12/h5,9H,3-4,6-8H2,1-2H3.
What are the key properties of 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone?
1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone has a molecular weight of 242.41 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-methyl-1,5-dithiaspiro[5.5]undec-9-en-10-yl)ethanone is sourced from PubChem (CID 12637247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).