2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone

C16H28O2S — CID 79921882

IUPAC2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone
SMILESCCC(C)SCC(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H28O2S/c1-3-13(2)19-12-15(17)14-7-10-18-16(11-14)8-5-4-6-9-16/h13-14H,3-12H2,1-2H3
InChIKeyMJDXTGNILHKYTF-UHFFFAOYSA-N
MW284.46 g/mol
LogP4.22
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone

2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone (PubChem CID 79921882) has the molecular formula C16H28O2S and a molecular weight of 284.46 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone
PubChem CID79921882
Molecular FormulaC16H28O2S
Molecular Weight284.46 g/mol
Exact Mass284.18
IUPAC Name2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone
SMILESCCC(C)SCC(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H28O2S/c1-3-13(2)19-12-15(17)14-7-10-18-16(11-14)8-5-4-6-9-16/h13-14H,3-12H2,1-2H3
InChIKeyMJDXTGNILHKYTF-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921443
2-methylsulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 79921956
1-(6-oxaspiro[4.5]decan-9-yl)heptan-1-one
CID 115787777
3-amino-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
CID 116555810
2-amino-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-one
CID 116551697
3-amino-2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-one
CID 116564442
2-hydroxy-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 103451398
2-[1-(methylamino)cyclohexyl]-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
CID 116575346
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
2-(2-fluorophenyl)sulfanyl-1-(6-oxaspiro[4.5]decan-9-yl)ethanone
CID 79909414
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116551698
4-ethoxy-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 105119058

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone (CID 79921882) is 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone is CCC(C)SCC(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone?
The InChIKey is MJDXTGNILHKYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S/c1-3-13(2)19-12-15(17)14-7-10-18-16(11-14)8-5-4-6-9-16/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone?
2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone has a molecular weight of 284.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone is sourced from PubChem (CID 79921882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).