3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol

C16H30OS — CID 171959535

IUPAC3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCCCCCCC1(O)CC2CCCC(C1)S2
InChIInChI=1S/C16H30OS/c1-2-3-4-5-6-7-11-16(17)12-14-9-8-10-15(13-16)18-14/h14-15,17H,2-13H2,1H3
InChIKeyIASXDKLAHVVMAA-UHFFFAOYSA-N
MW270.48 g/mol
LogP4.92
Rot. Bonds7

About 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol

3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171959535) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171959535
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCCCCCCC1(O)CC2CCCC(C1)S2
InChIInChI=1S/C16H30OS/c1-2-3-4-5-6-7-11-16(17)12-14-9-8-10-15(13-16)18-14/h14-15,17H,2-13H2,1H3
InChIKeyIASXDKLAHVVMAA-UHFFFAOYSA-N
XLogP4.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962632
3-dodecyl-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957537
9-methyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952833
3-[2-(diethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957560
3-dodecyl-8-azabicyclo[3.2.1]octan-3-ol
CID 65145844
3-(4-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171952054
3-[2-(dimethylamino)ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171952013
3-heptyl-8-oxabicyclo[3.2.1]octan-3-ol
CID 171964257
8-methyl-3-pentadecyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171953542
3-ethoxy-1-hexylcyclobutan-1-ol
CID 106823263
7-heptylbicyclo[4.1.0]heptan-7-ol
CID 79331994
1-heptadecylcyclopropan-1-ol
CID 2802251

Frequently Asked Questions

What is the IUPAC name of 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171959535) is 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol is CCCCCCCCC1(O)CC2CCCC(C1)S2.
What is the InChIKey of 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is IASXDKLAHVVMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30OS/c1-2-3-4-5-6-7-11-16(17)12-14-9-8-10-15(13-16)18-14/h14-15,17H,2-13H2,1H3.
What are the key properties of 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol?
3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 270.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171959535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).