3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid

C13H9ClFNO2S — CID 107119895

IUPAC3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(CSc2ccc(Cl)cn2)c1F
InChIInChI=1S/C13H9ClFNO2S/c14-9-4-5-11(16-6-9)19-7-8-2-1-3-10(12(8)15)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyOXBOJRASBHUXTQ-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.86
Rot. Bonds4

About 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid

3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid (PubChem CID 107119895) has the molecular formula C13H9ClFNO2S and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid
PubChem CID107119895
Molecular FormulaC13H9ClFNO2S
Molecular Weight297.74 g/mol
Exact Mass297.00
IUPAC Name3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(CSc2ccc(Cl)cn2)c1F
InChIInChI=1S/C13H9ClFNO2S/c14-9-4-5-11(16-6-9)19-7-8-2-1-3-10(12(8)15)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyOXBOJRASBHUXTQ-UHFFFAOYSA-N
XLogP3.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(2,3-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304812
5-chloro-2-[(2-fluorophenyl)methylsulfanyl]pyridine
CID 112815230
2-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107119917
2-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)benzoic acid
CID 107119910
3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119816
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 114929992
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
3-(2-bromoethyl)-2-fluorobenzoic acid
CID 174686593
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
CID 107119900
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
CID 79582761
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119844

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid (CID 107119895) is 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid is O=C(O)c1cccc(CSc2ccc(Cl)cn2)c1F.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid?
The InChIKey is OXBOJRASBHUXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2S/c14-9-4-5-11(16-6-9)19-7-8-2-1-3-10(12(8)15)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid?
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid has a molecular weight of 297.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107119895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).