4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid

C12H8Cl2O2S2 — CID 79150188

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C12H8Cl2O2S2/c13-9-2-1-7(3-10(9)14)5-17-8-4-11(12(15)16)18-6-8/h1-4,6H,5H2,(H,15,16)
InChIKeyGVGOYCXWJZAIMH-UHFFFAOYSA-N
MW319.23 g/mol
LogP5.05
Rot. Bonds4

About 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79150188) has the molecular formula C12H8Cl2O2S2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79150188
Molecular FormulaC12H8Cl2O2S2
Molecular Weight319.23 g/mol
Exact Mass317.93
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C12H8Cl2O2S2/c13-9-2-1-7(3-10(9)14)5-17-8-4-11(12(15)16)18-6-8/h1-4,6H,5H2,(H,15,16)
InChIKeyGVGOYCXWJZAIMH-UHFFFAOYSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150086
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 103046320
N-[4-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]acetamide
CID 18209765
4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79132461
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150186
4-(2-ethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 82927723
4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140151
4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79149430
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79150188) is 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCc2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is GVGOYCXWJZAIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O2S2/c13-9-2-1-7(3-10(9)14)5-17-8-4-11(12(15)16)18-6-8/h1-4,6H,5H2,(H,15,16).
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 319.23 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79150188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).