3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol

C14H15F3OS — CID 171955680

IUPAC3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cc2ccc(F)c(F)c2F)CC2CCC(C1)S2
InChIInChI=1S/C14H15F3OS/c15-11-4-1-8(12(16)13(11)17)5-14(18)6-9-2-3-10(7-14)19-9/h1,4,9-10,18H,2-3,5-7H2
InChIKeyMAPXSJXISALSAN-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.44
Rot. Bonds2

About 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol

3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955680) has the molecular formula C14H15F3OS and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955680
Molecular FormulaC14H15F3OS
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cc2ccc(F)c(F)c2F)CC2CCC(C1)S2
InChIInChI=1S/C14H15F3OS/c15-11-4-1-8(12(16)13(11)17)5-14(18)6-9-2-3-10(7-14)19-9/h1,4,9-10,18H,2-3,5-7H2
InChIKeyMAPXSJXISALSAN-UHFFFAOYSA-N
XLogP3.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171961736
3-[2-(2-fluorophenyl)ethyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171962397
3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171963117
5-fluoro-2-[(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954303
benzyl 3-hydroxy-3-[(2,3,4-trifluorophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955677
3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961738
8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955657
3-(pyridin-2-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171959354
3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171956892
3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171959402
3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol
CID 79949457
1-[(2,3,4-trifluorophenyl)methyl]cyclohexane-1-carboxamide
CID 69476308

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol (CID 171955680) is 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol is OC1(Cc2ccc(F)c(F)c2F)CC2CCC(C1)S2.
What is the InChIKey of 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is MAPXSJXISALSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3OS/c15-11-4-1-8(12(16)13(11)17)5-14(18)6-9-2-3-10(7-14)19-9/h1,4,9-10,18H,2-3,5-7H2.
What are the key properties of 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol?
3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 288.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).