2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid

C7H7F2NO3S — CID 165462279

IUPAC2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid
SMILESCc1coc(SCC(F)(F)C(=O)O)n1
InChIInChI=1S/C7H7F2NO3S/c1-4-2-13-6(10-4)14-3-7(8,9)5(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyLAAUSUJUHYQNCL-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.80
Rot. Bonds4

About 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid

2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid (PubChem CID 165462279) has the molecular formula C7H7F2NO3S and a molecular weight of 223.20 g/mol. Its IUPAC name is 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid
PubChem CID165462279
Molecular FormulaC7H7F2NO3S
Molecular Weight223.20 g/mol
Exact Mass223.01
IUPAC Name2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid
SMILESCc1coc(SCC(F)(F)C(=O)O)n1
InChIInChI=1S/C7H7F2NO3S/c1-4-2-13-6(10-4)14-3-7(8,9)5(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyLAAUSUJUHYQNCL-UHFFFAOYSA-N
XLogP1.80
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid (CID 165462279) is 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid is Cc1coc(SCC(F)(F)C(=O)O)n1.
What is the InChIKey of 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is LAAUSUJUHYQNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO3S/c1-4-2-13-6(10-4)14-3-7(8,9)5(11)12/h2H,3H2,1H3,(H,11,12).
What are the key properties of 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid?
2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 223.20 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 165462279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).