2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one

C14H24O2S — CID 79913238

IUPAC2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
SMILESCC(C)(C)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24O2S/c1-13(2,3)12(15)11-4-7-16-14(10-11)5-8-17-9-6-14/h11H,4-10H2,1-3H3
InChIKeyMXMDXADBKINLGE-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.29
Rot. Bonds1

About 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one

2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one (PubChem CID 79913238) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
PubChem CID79913238
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
SMILESCC(C)(C)C(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H24O2S/c1-13(2,3)12(15)11-4-7-16-14(10-11)5-8-17-9-6-14/h11H,4-10H2,1-3H3
InChIKeyMXMDXADBKINLGE-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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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Related Compounds

2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
2-(tert-butylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanone
CID 116588928
2-amino-2-methyl-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116560117
2-hydroxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 103455117
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiolan-2-yl)methanone
CID 80622871
2-amino-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-phenylpropan-1-one
CID 116564038
4-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 79913472
2,2,3,3-tetrafluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 114032513
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 115788253
2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one (CID 79913238) is 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one is CC(C)(C)C(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
The InChIKey is MXMDXADBKINLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-13(2,3)12(15)11-4-7-16-14(10-11)5-8-17-9-6-14/h11H,4-10H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one?
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one has a molecular weight of 256.41 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one is sourced from PubChem (CID 79913238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).