4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one

C14H24O2S — CID 79893661

IUPAC4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
SMILESCC(=O)C(C(C)C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C14H24O2S/c1-10(2)13(11(3)15)12-4-6-16-14(8-12)5-7-17-9-14/h10,12-13H,4-9H2,1-3H3
InChIKeyGUEMZWSUAVADIY-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.15
Rot. Bonds3

About 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one

4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one (PubChem CID 79893661) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
PubChem CID79893661
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one
SMILESCC(=O)C(C(C)C)C1CCOC2(CCSC2)C1
InChIInChI=1S/C14H24O2S/c1-10(2)13(11(3)15)12-4-6-16-14(8-12)5-7-17-9-14/h10,12-13H,4-9H2,1-3H3
InChIKeyGUEMZWSUAVADIY-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The IUPAC name of 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one (CID 79893661) is 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The canonical SMILES for 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one is CC(=O)C(C(C)C)C1CCOC2(CCSC2)C1.
What is the InChIKey of 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
The InChIKey is GUEMZWSUAVADIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-10(2)13(11(3)15)12-4-6-16-14(8-12)5-7-17-9-14/h10,12-13H,4-9H2,1-3H3.
What are the key properties of 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one?
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one has a molecular weight of 256.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-2-one is sourced from PubChem (CID 79893661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).