2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid

C7H4BrF2NO2S — CID 81218218

IUPAC2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1ncccc1Br
InChIInChI=1S/C7H4BrF2NO2S/c8-4-2-1-3-11-5(4)14-7(9,10)6(12)13/h1-3H,(H,12,13)
InChIKeyDROPCMDSDQWDEE-UHFFFAOYSA-N
MW284.08 g/mol
LogP2.61
Rot. Bonds3

About 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid

2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid (PubChem CID 81218218) has the molecular formula C7H4BrF2NO2S and a molecular weight of 284.08 g/mol. Its IUPAC name is 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid
PubChem CID81218218
Molecular FormulaC7H4BrF2NO2S
Molecular Weight284.08 g/mol
Exact Mass282.91
IUPAC Name2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Sc1ncccc1Br
InChIInChI=1S/C7H4BrF2NO2S/c8-4-2-1-3-11-5(4)14-7(9,10)6(12)13/h1-3H,(H,12,13)
InChIKeyDROPCMDSDQWDEE-UHFFFAOYSA-N
XLogP2.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-tert-butylsulfanylpyridine
CID 61373013
4-[(3-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 61373158
3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 61373345
3-bromo-4-[(3-bromo-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 102765830
2-bromo-4-[(3-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 107540869
2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996905
2-(5-bromoisoquinolin-1-yl)sulfanyl-2-methylpropanoic acid
CID 106536860
3-[(3-bromo-2-pyridinyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820933
4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid
CID 90319849
2-[(3-bromo-2-pyridinyl)sulfanyl]-3-methylbenzoic acid
CID 107112696
2,2-difluoro-2-(1,3-oxazol-2-ylsulfanyl)acetic acid
CID 106920746
3-chloro-2-(trifluoromethylsulfanyl)pyridine
CID 75406416

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid (CID 81218218) is 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)Sc1ncccc1Br.
What is the InChIKey of 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid?
The InChIKey is DROPCMDSDQWDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO2S/c8-4-2-1-3-11-5(4)14-7(9,10)6(12)13/h1-3H,(H,12,13).
What are the key properties of 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid?
2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid has a molecular weight of 284.08 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-pyridinyl)sulfanyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 81218218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).