4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one

C15H26O2S — CID 79893886

IUPAC4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one
SMILESCC(=O)C(C(C)C)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H26O2S/c1-11(2)14(12(3)16)13-4-7-17-15(10-13)5-8-18-9-6-15/h11,13-14H,4-10H2,1-3H3
InChIKeyVZURRRSGYDCYDL-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.54
Rot. Bonds3

About 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one

4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one (PubChem CID 79893886) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one
PubChem CID79893886
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one
SMILESCC(=O)C(C(C)C)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H26O2S/c1-11(2)14(12(3)16)13-4-7-17-15(10-13)5-8-18-9-6-15/h11,13-14H,4-10H2,1-3H3
InChIKeyVZURRRSGYDCYDL-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Propionyl-5-(tetrahydrothiopyran-3-yl)-tetrahydropyran-2,4-dione
CID 15729829
3-Propanoyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 53911381
3-Propanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 53971562
3-Butanoyl-1-oxa-9-thiaspiro[5.5]undecane-2,4-dione
CID 54009266
3-Butanoyl-1-oxa-8-thiaspiro[5.5]undecane-2,4-dione
CID 54124126
2-(Oxan-3-yl)thiane-3-carbaldehyde
CID 57276079
3-[2-(Oxan-4-yl)acetyl]thian-4-one
CID 59333751
5-Methylsulfanyl-4-(oxan-3-yl)pentan-2-one
CID 134437730
4-[1-(6-Oxooxan-3-yl)ethyl]-6-(thiiran-2-yl)oxan-2-one
CID 156053271
2,2-Dimethyl-6-methylsulfanyl-5-(oxan-3-yl)hexan-3-one
CID 162466535
2-Methyl-6-[(4-oxothian-3-yl)methyl]oxan-4-one
CID 166955214
6-Methylsulfanyl-4-[2-(6-oxooxan-3-yl)propyl]oxan-2-one
CID 167184723

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one?
The IUPAC name of 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one (CID 79893886) is 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one?
The canonical SMILES for 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one is CC(=O)C(C(C)C)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one?
The InChIKey is VZURRRSGYDCYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-11(2)14(12(3)16)13-4-7-17-15(10-13)5-8-18-9-6-15/h11,13-14H,4-10H2,1-3H3.
What are the key properties of 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one?
4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one has a molecular weight of 270.44 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-2-one is sourced from PubChem (CID 79893886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).