2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid

C13H13F3O2S — CID 83173223

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(C(F)(F)F)c2)CCCS1
InChIInChI=1S/C13H13F3O2S/c14-13(15,16)10-4-1-3-9(7-10)8-12(11(17)18)5-2-6-19-12/h1,3-4,7H,2,5-6,8H2,(H,17,18)
InChIKeyIARVXWCXVAXCPC-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.60
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid

2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid (PubChem CID 83173223) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid
PubChem CID83173223
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(C(F)(F)F)c2)CCCS1
InChIInChI=1S/C13H13F3O2S/c14-13(15,16)10-4-1-3-9(7-10)8-12(11(17)18)5-2-6-19-12/h1,3-4,7H,2,5-6,8H2,(H,17,18)
InChIKeyIARVXWCXVAXCPC-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[[3-(trifluoromethyl)phenyl]methyl]thiolan-2-yl]methanamine
CID 83173473
2-[(4-bromophenyl)methyl]thiolane-2-carboxylic acid
CID 83173591
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-amine
CID 62621040
2-(2-hydroxy-2-phenylpropyl)thiolane-2-carboxylic acid
CID 83174314
1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 23027904
1-[[1-(chloromethyl)cyclopentyl]methyl]-3-(trifluoromethyl)benzene
CID 66034453
1-(1-aminocyclohexyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116578964
1-(1-methoxycyclopentyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 104610106
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
CID 65389527
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
[1-(2-methylthiolan-2-yl)-2-[3-(trifluoromethyl)phenyl]ethyl]hydrazine
CID 105293256

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid (CID 83173223) is 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid is O=C(O)C1(Cc2cccc(C(F)(F)F)c2)CCCS1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid?
The InChIKey is IARVXWCXVAXCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2S/c14-13(15,16)10-4-1-3-9(7-10)8-12(11(17)18)5-2-6-19-12/h1,3-4,7H,2,5-6,8H2,(H,17,18).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid?
2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 83173223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).