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

C11H15F3OS — CID 171964332

IUPAC3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(CCC(F)=C(F)F)CC2CCC(C1)S2
InChIInChI=1S/C11H15F3OS/c12-9(10(13)14)3-4-11(15)5-7-1-2-8(6-11)16-7/h7-8,15H,1-6H2
InChIKeyHCOWRAJHZWHRCR-UHFFFAOYSA-N
MW252.30 g/mol
LogP3.63
Rot. Bonds3

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

3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171964332) has the molecular formula C11H15F3OS and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171964332
Molecular FormulaC11H15F3OS
Molecular Weight252.30 g/mol
Exact Mass252.08
IUPAC Name3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(CCC(F)=C(F)F)CC2CCC(C1)S2
InChIInChI=1S/C11H15F3OS/c12-9(10(13)14)3-4-11(15)5-7-1-2-8(6-11)16-7/h7-8,15H,1-6H2
InChIKeyHCOWRAJHZWHRCR-UHFFFAOYSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171964332) is 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol is OC1(CCC(F)=C(F)F)CC2CCC(C1)S2.
What is the InChIKey of 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is HCOWRAJHZWHRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3OS/c12-9(10(13)14)3-4-11(15)5-7-1-2-8(6-11)16-7/h7-8,15H,1-6H2.
What are the key properties of 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 252.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4-trifluorobut-3-enyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171964332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).