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

C11H17F3OS — CID 171964307

IUPAC3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(CCCC(F)(F)F)CC2CCC(C1)S2
InChIInChI=1S/C11H17F3OS/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)16-8/h8-9,15H,1-7H2
InChIKeyVGRUAHDMZWIESN-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.51
Rot. Bonds3

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

3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171964307) has the molecular formula C11H17F3OS and a molecular weight of 254.32 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171964307
Molecular FormulaC11H17F3OS
Molecular Weight254.32 g/mol
Exact Mass254.10
IUPAC Name3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(CCCC(F)(F)F)CC2CCC(C1)S2
InChIInChI=1S/C11H17F3OS/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)16-8/h8-9,15H,1-7H2
InChIKeyVGRUAHDMZWIESN-UHFFFAOYSA-N
XLogP3.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

3-(3,3,4,4,5,5,6,6,7,7,7-Undecafluoroheptyl)thiolan-3-ol
CID 10916370
3-(Trifluoromethyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171951288
8-Oxo-3-(trifluoromethyl)-8lambda4-thiabicyclo[3.2.1]octan-3-ol
CID 171951289
8,8-Dioxo-3-(trifluoromethyl)-8lambda6-thiabicyclo[3.2.1]octan-3-ol
CID 171951290
3-(5-Fluoropentyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171952250
3-(5-Fluoropentyl)-8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-ol
CID 171952251
3-(5-Fluoropentyl)-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-ol
CID 171952252
3-(4-Fluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171952929
3-(4-Fluorobutyl)-8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-ol
CID 171952930
3-(4-Fluorobutyl)-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-ol
CID 171952931
8-Oxo-3-(4,4,4-trifluorobutyl)-8lambda4-thiabicyclo[3.2.1]octan-3-ol
CID 171964308
8,8-Dioxo-3-(4,4,4-trifluorobutyl)-8lambda6-thiabicyclo[3.2.1]octan-3-ol
CID 171964309

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171964307) is 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol is OC1(CCCC(F)(F)F)CC2CCC(C1)S2.
What is the InChIKey of 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is VGRUAHDMZWIESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3OS/c12-11(13,14)5-1-4-10(15)6-8-2-3-9(7-10)16-8/h8-9,15H,1-7H2.
What are the key properties of 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 254.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171964307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).