4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid

C12H6ClNO2S2 — CID 79139275

IUPAC4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
SMILESN#Cc1ccc(Sc2csc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C12H6ClNO2S2/c13-9-3-7(5-14)1-2-10(9)18-8-4-11(12(15)16)17-6-8/h1-4,6H,(H,15,16)
InChIKeyXYIFRDFSBPJTEO-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.12
Rot. Bonds3

About 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid

4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid (PubChem CID 79139275) has the molecular formula C12H6ClNO2S2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
PubChem CID79139275
Molecular FormulaC12H6ClNO2S2
Molecular Weight295.77 g/mol
Exact Mass294.95
IUPAC Name4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid
SMILESN#Cc1ccc(Sc2csc(C(=O)O)c2)c(Cl)c1
InChIInChI=1S/C12H6ClNO2S2/c13-9-3-7(5-14)1-2-10(9)18-8-4-11(12(15)16)17-6-8/h1-4,6H,(H,15,16)
InChIKeyXYIFRDFSBPJTEO-UHFFFAOYSA-N
XLogP4.12
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloro-4-cyanophenyl)sulfanylpyridine-2-carboxylic acid
CID 79554643
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid
CID 63943982
4-bromo-2-(2-chloro-4-cyanophenyl)sulfanylbenzoic acid
CID 115382334
3-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 63088067
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 55219157
3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 55219011
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
CID 66114229
4-[2-(dimethylsulfamoyl)phenyl]sulfanylthiophene-2-carboxylic acid
CID 79133033
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid (CID 79139275) is 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid is N#Cc1ccc(Sc2csc(C(=O)O)c2)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid?
The InChIKey is XYIFRDFSBPJTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2S2/c13-9-3-7(5-14)1-2-10(9)18-8-4-11(12(15)16)17-6-8/h1-4,6H,(H,15,16).
What are the key properties of 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid?
4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid has a molecular weight of 295.77 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-cyanophenyl)sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).