4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid

C11H8ClNO2S2 — CID 79150086

IUPAC4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2ccc(Cl)nc2)cs1
InChIInChI=1S/C11H8ClNO2S2/c12-10-2-1-7(4-13-10)5-16-8-3-9(11(14)15)17-6-8/h1-4,6H,5H2,(H,14,15)
InChIKeyOTOXAOFWLGOVFX-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.79
Rot. Bonds4

About 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79150086) has the molecular formula C11H8ClNO2S2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79150086
Molecular FormulaC11H8ClNO2S2
Molecular Weight285.78 g/mol
Exact Mass284.97
IUPAC Name4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCc2ccc(Cl)nc2)cs1
InChIInChI=1S/C11H8ClNO2S2/c12-10-2-1-7(4-13-10)5-16-8-3-9(11(14)15)17-6-8/h1-4,6H,5H2,(H,14,15)
InChIKeyOTOXAOFWLGOVFX-UHFFFAOYSA-N
XLogP3.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150188
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243
4-[(5-chloro-2-fluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 103046320
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79139166
4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113298374
2-chloro-5-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 60620513
4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79132461
4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79149430
4-[(6-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 20537892
4-[(5-ethylthiophen-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150186

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79150086) is 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCc2ccc(Cl)nc2)cs1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is OTOXAOFWLGOVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S2/c12-10-2-1-7(4-13-10)5-16-8-3-9(11(14)15)17-6-8/h1-4,6H,5H2,(H,14,15).
What are the key properties of 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 285.78 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79150086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).