3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C12H20O2S — CID 171952905

IUPAC3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCC(C)=C(C)C1(O)CC2CCC(C1)S2=O
InChIInChI=1S/C12H20O2S/c1-8(2)9(3)12(13)6-10-4-5-11(7-12)15(10)14/h10-11,13H,4-7H2,1-3H3
InChIKeyMFGVJUXGQPBDFH-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.15
Rot. Bonds1

About 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171952905) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171952905
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCC(C)=C(C)C1(O)CC2CCC(C1)S2=O
InChIInChI=1S/C12H20O2S/c1-8(2)9(3)12(13)6-10-4-5-11(7-12)15(10)14/h10-11,13H,4-7H2,1-3H3
InChIKeyMFGVJUXGQPBDFH-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-en-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171952495
3-(3-methylbut-2-en-2-yl)-8-oxabicyclo[3.2.1]octan-3-ol
CID 171952903
3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952454
3-(2,6-dimethylphenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171958799
3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171964185
3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171955799
3-(2,6-dimethyl-4-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957847
3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952597
3-[(4-tert-butylphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171963888
8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171956759
3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171965109
9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962087

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171952905) is 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is CC(C)=C(C)C1(O)CC2CCC(C1)S2=O.
What is the InChIKey of 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is MFGVJUXGQPBDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-8(2)9(3)12(13)6-10-4-5-11(7-12)15(10)14/h10-11,13H,4-7H2,1-3H3.
What are the key properties of 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 228.36 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-en-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).