4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid

C13H9F3O2S2 — CID 79139166

IUPAC4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H9F3O2S2/c14-13(15,16)9-3-1-2-8(4-9)6-19-10-5-11(12(17)18)20-7-10/h1-5,7H,6H2,(H,17,18)
InChIKeySMQBPMKNCMXGHJ-UHFFFAOYSA-N
MW318.34 g/mol
LogP4.76
Rot. Bonds4

About 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid

4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139166) has the molecular formula C13H9F3O2S2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79139166
Molecular FormulaC13H9F3O2S2
Molecular Weight318.34 g/mol
Exact Mass318.00
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2cccc(C(F)(F)F)c2)cs1
InChIInChI=1S/C13H9F3O2S2/c14-13(15,16)9-3-1-2-8(4-9)6-19-10-5-11(12(17)18)20-7-10/h1-5,7H,6H2,(H,17,18)
InChIKeySMQBPMKNCMXGHJ-UHFFFAOYSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 88838454
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid
CID 79140427
5-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]thiophene-2-carboxylic acid
CID 103232638
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
3-hydroxy-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-furan-5-one
CID 54706493
N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 5244754
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2777478
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
(4-phenylphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4172307
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
CID 2746764
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid (CID 79139166) is 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCc2cccc(C(F)(F)F)c2)cs1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is SMQBPMKNCMXGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S2/c14-13(15,16)9-3-1-2-8(4-9)6-19-10-5-11(12(17)18)20-7-10/h1-5,7H,6H2,(H,17,18).
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid?
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 318.34 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).