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

C14H16F2OS — CID 171961736

IUPAC3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cc2cccc(F)c2F)CC2CCC(C1)S2
InChIInChI=1S/C14H16F2OS/c15-12-3-1-2-9(13(12)16)6-14(17)7-10-4-5-11(8-14)18-10/h1-3,10-11,17H,4-8H2
InChIKeyXTIFLHFMSGWULJ-UHFFFAOYSA-N
MW270.34 g/mol
LogP3.30
Rot. Bonds2

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

3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171961736) has the molecular formula C14H16F2OS and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171961736
Molecular FormulaC14H16F2OS
Molecular Weight270.34 g/mol
Exact Mass270.09
IUPAC Name3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cc2cccc(F)c2F)CC2CCC(C1)S2
InChIInChI=1S/C14H16F2OS/c15-12-3-1-2-9(13(12)16)6-14(17)7-10-4-5-11(8-14)18-10/h1-3,10-11,17H,4-8H2
InChIKeyXTIFLHFMSGWULJ-UHFFFAOYSA-N
XLogP3.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955680
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
3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961738
3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol
CID 79949457
1-[(2,3-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 65147733
3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171956892
4-[(2,3-difluorophenyl)methyl]-1-ethylpiperidin-4-ol
CID 65147067
4-[(2,3-difluorophenyl)methyl]azepan-4-ol
CID 103982867
2-[(2,3-difluorophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401287
1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400694
3-amino-1-[(2-chloro-3-fluorophenyl)methyl]cyclobutan-1-ol
CID 112653138

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol (CID 171961736) is 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol is OC1(Cc2cccc(F)c2F)CC2CCC(C1)S2.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is XTIFLHFMSGWULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2OS/c15-12-3-1-2-9(13(12)16)6-14(17)7-10-4-5-11(8-14)18-10/h1-3,10-11,17H,4-8H2.
What are the key properties of 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol?
3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 270.34 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171961736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).