3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one

C14H24O2S — CID 79893881

IUPAC3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
SMILESCC(C)(C)C(=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H24O2S/c1-13(2,3)12(15)8-11-4-6-16-14(9-11)5-7-17-10-14/h11H,4-10H2,1-3H3
InChIKeyFMQKELXYXQGHHB-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.29
Rot. Bonds2

About 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one

3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one (PubChem CID 79893881) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
PubChem CID79893881
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one
SMILESCC(C)(C)C(=O)CC1CCOC2(CCSC2)C1
InChIInChI=1S/C14H24O2S/c1-13(2,3)12(15)8-11-4-6-16-14(9-11)5-7-17-10-14/h11H,4-10H2,1-3H3
InChIKeyFMQKELXYXQGHHB-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one (CID 79893881) is 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one is CC(C)(C)C(=O)CC1CCOC2(CCSC2)C1.
What is the InChIKey of 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
The InChIKey is FMQKELXYXQGHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-13(2,3)12(15)8-11-4-6-16-14(9-11)5-7-17-10-14/h11H,4-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one?
3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one has a molecular weight of 256.41 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-2-one is sourced from PubChem (CID 79893881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).