3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C13H22O2S — CID 171952864

IUPAC3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCC(C)=CCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C13H22O2S/c1-10(2)6-7-13(14)8-11-4-3-5-12(9-13)16(11)15/h6,11-12,14H,3-5,7-9H2,1-2H3
InChIKeyMMSMRLNBQKVMAM-UHFFFAOYSA-N
MW242.38 g/mol
LogP2.54
Rot. Bonds2

About 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952864) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171952864
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCC(C)=CCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C13H22O2S/c1-10(2)6-7-13(14)8-11-4-3-5-12(9-13)16(11)15/h6,11-12,14H,3-5,7-9H2,1-2H3
InChIKeyMMSMRLNBQKVMAM-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 52.54
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-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171952864) is 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is CC(C)=CCC1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is MMSMRLNBQKVMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-10(2)6-7-13(14)8-11-4-3-5-12(9-13)16(11)15/h6,11-12,14H,3-5,7-9H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 242.38 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).