9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one

C10H14OS2 — CID 5246940

IUPAC9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one
SMILESCC1=CC(=O)C2(CC1)SCCCS2
InChIInChI=1S/C10H14OS2/c1-8-3-4-10(9(11)7-8)12-5-2-6-13-10/h7H,2-6H2,1H3
InChIKeyIUKJUXOMTVSEGF-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.86
Rot. Bonds

About 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one

9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one (PubChem CID 5246940) has the molecular formula C10H14OS2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one.

Molecular Properties

Compound Name9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one
PubChem CID5246940
Molecular FormulaC10H14OS2
Molecular Weight214.35 g/mol
Exact Mass214.05
IUPAC Name9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one
SMILESCC1=CC(=O)C2(CC1)SCCCS2
InChIInChI=1S/C10H14OS2/c1-8-3-4-10(9(11)7-8)12-5-2-6-13-10/h7H,2-6H2,1H3
InChIKeyIUKJUXOMTVSEGF-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one?
The IUPAC name of 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one (CID 5246940) is 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one.
What is the SMILES notation for 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one?
The canonical SMILES for 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one is CC1=CC(=O)C2(CC1)SCCCS2.
What is the InChIKey of 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one?
The InChIKey is IUKJUXOMTVSEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS2/c1-8-3-4-10(9(11)7-8)12-5-2-6-13-10/h7H,2-6H2,1H3.
What are the key properties of 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one?
9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one has a molecular weight of 214.35 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 9-methyl-1,5-dithiaspiro[5.5]undec-9-en-11-one is sourced from PubChem (CID 5246940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).