3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol

C12H22O2S — CID 171952054

IUPAC3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOCCCCC1(O)CC2CCC(C1)S2
InChIInChI=1S/C12H22O2S/c1-14-7-3-2-6-12(13)8-10-4-5-11(9-12)15-10/h10-11,13H,2-9H2,1H3
InChIKeyPYIRBIPROTYKAV-UHFFFAOYSA-N
MW230.37 g/mol
LogP2.59
Rot. Bonds5

About 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171952054) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171952054
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOCCCCC1(O)CC2CCC(C1)S2
InChIInChI=1S/C12H22O2S/c1-14-7-3-2-6-12(13)8-10-4-5-11(9-12)15-10/h10-11,13H,2-9H2,1H3
InChIKeyPYIRBIPROTYKAV-UHFFFAOYSA-N
XLogP2.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171952054) is 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol is COCCCCC1(O)CC2CCC(C1)S2.
What is the InChIKey of 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is PYIRBIPROTYKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-14-7-3-2-6-12(13)8-10-4-5-11(9-12)15-10/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 230.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171952054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).