3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one

C12H20O2S — CID 171938455

IUPAC3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESCCOCCC(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C12H20O2S/c1-2-14-6-5-12(13)9-7-10-3-4-11(8-9)15-10/h9-11H,2-8H2,1H3
InChIKeyUAZAIGMXIITSFQ-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.66
Rot. Bonds5

About 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one

3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one (PubChem CID 171938455) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
PubChem CID171938455
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
SMILESCCOCCC(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C12H20O2S/c1-2-14-6-5-12(13)9-7-10-3-4-11(8-9)15-10/h9-11H,2-8H2,1H3
InChIKeyUAZAIGMXIITSFQ-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The IUPAC name of 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one (CID 171938455) is 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one.
What is the SMILES notation for 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The canonical SMILES for 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one is CCOCCC(=O)C1CC2CCC(C1)S2.
What is the InChIKey of 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
The InChIKey is UAZAIGMXIITSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-2-14-6-5-12(13)9-7-10-3-4-11(8-9)15-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one?
3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one has a molecular weight of 228.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one is sourced from PubChem (CID 171938455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).