2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol

C9H16O2S — CID 171937165

IUPAC2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol
SMILESO=S1C2CCC1CC(CCO)C2
InChIInChI=1S/C9H16O2S/c10-4-3-7-5-8-1-2-9(6-7)12(8)11/h7-10H,1-6H2
InChIKeyNUHAQBPCCGPVFF-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.06
Rot. Bonds2

About 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol

2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol (PubChem CID 171937165) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol.

Molecular Properties

Compound Name2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol
PubChem CID171937165
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol
SMILESO=S1C2CCC1CC(CCO)C2
InChIInChI=1S/C9H16O2S/c10-4-3-7-5-8-1-2-9(6-7)12(8)11/h7-10H,1-6H2
InChIKeyNUHAQBPCCGPVFF-UHFFFAOYSA-N
XLogP1.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol?
The IUPAC name of 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol (CID 171937165) is 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol.
What is the SMILES notation for 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol?
The canonical SMILES for 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol is O=S1C2CCC1CC(CCO)C2.
What is the InChIKey of 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol?
The InChIKey is NUHAQBPCCGPVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c10-4-3-7-5-8-1-2-9(6-7)12(8)11/h7-10H,1-6H2.
What are the key properties of 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol?
2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol has a molecular weight of 188.29 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)ethanol is sourced from PubChem (CID 171937165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).