3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C11H18O2S — CID 171952495

IUPAC3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCC=C(C)C1(O)CC2CCC(C1)S2=O
InChIInChI=1S/C11H18O2S/c1-3-8(2)11(12)6-9-4-5-10(7-11)14(9)13/h3,9-10,12H,4-7H2,1-2H3
InChIKeyYINPUHQTEFMVHF-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.76
Rot. Bonds1

About 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171952495) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171952495
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCC=C(C)C1(O)CC2CCC(C1)S2=O
InChIInChI=1S/C11H18O2S/c1-3-8(2)11(12)6-9-4-5-10(7-11)14(9)13/h3,9-10,12H,4-7H2,1-2H3
InChIKeyYINPUHQTEFMVHF-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171952495) is 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is CC=C(C)C1(O)CC2CCC(C1)S2=O.
What is the InChIKey of 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is YINPUHQTEFMVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c1-3-8(2)11(12)6-9-4-5-10(7-11)14(9)13/h3,9-10,12H,4-7H2,1-2H3.
What are the key properties of 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 214.33 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).