3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one

C15H26O2S — CID 79894106

IUPAC3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)CC1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H26O2S/c1-14(2,3)13(16)10-12-4-7-17-15(11-12)5-8-18-9-6-15/h12H,4-11H2,1-3H3
InChIKeyZYCALHGPGKSSOT-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.68
Rot. Bonds2

About 3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one

3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one (PubChem CID 79894106) has the molecular formula C15H26O2S and a molecular weight of 270.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one
PubChem CID79894106
Molecular FormulaC15H26O2S
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Name3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one
SMILESCC(C)(C)C(=O)CC1CCOC2(CCSCC2)C1
InChIInChI=1S/C15H26O2S/c1-14(2,3)13(16)10-12-4-7-17-15(11-12)5-8-18-9-6-15/h12H,4-11H2,1-3H3
InChIKeyZYCALHGPGKSSOT-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.68
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-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one (CID 79894106) is 3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one is CC(C)(C)C(=O)CC1CCOC2(CCSCC2)C1.
What is the InChIKey of 3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one?
The InChIKey is ZYCALHGPGKSSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S/c1-14(2,3)13(16)10-12-4-7-17-15(11-12)5-8-18-9-6-15/h12H,4-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one?
3,3-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one has a molecular weight of 270.44 g/mol, XLogP of 3.68, 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-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-one is sourced from PubChem (CID 79894106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).