4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid

C8H3F3N2O2S3 — CID 114449574

IUPAC4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2nnc(C(F)(F)F)s2)cs1
InChIInChI=1S/C8H3F3N2O2S3/c9-8(10,11)6-12-13-7(18-6)17-3-1-4(5(14)15)16-2-3/h1-2H,(H,14,15)
InChIKeyAXBKWVDCKKSRCS-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.47
Rot. Bonds3

About 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid

4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid (PubChem CID 114449574) has the molecular formula C8H3F3N2O2S3 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid
PubChem CID114449574
Molecular FormulaC8H3F3N2O2S3
Molecular Weight312.32 g/mol
Exact Mass311.93
IUPAC Name4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2nnc(C(F)(F)F)s2)cs1
InChIInChI=1S/C8H3F3N2O2S3/c9-8(10,11)6-12-13-7(18-6)17-3-1-4(5(14)15)16-2-3/h1-2H,(H,14,15)
InChIKeyAXBKWVDCKKSRCS-UHFFFAOYSA-N
XLogP3.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79139184
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
4-(trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18707900
4-(6-methylpyridazin-3-yl)sulfanylthiophene-2-carboxylic acid
CID 79140538
4-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]thiophene-2-carboxylic acid
CID 79140427
2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 114449576
4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid
CID 116648319
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79139166
4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79140540
4-prop-2-ynylsulfanylthiophene-2-carboxylic acid
CID 79150083
4-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 79728634
2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18709231

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid (CID 114449574) is 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(Sc2nnc(C(F)(F)F)s2)cs1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid?
The InChIKey is AXBKWVDCKKSRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O2S3/c9-8(10,11)6-12-13-7(18-6)17-3-1-4(5(14)15)16-2-3/h1-2H,(H,14,15).
What are the key properties of 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid?
4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114449574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).