2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid

C8H10F2N2O2S — CID 43088423

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C8H10F2N2O2S/c1-5(7(13)14)15-4-6-11-2-3-12(6)8(9)10/h2-3,5,8H,4H2,1H3,(H,13,14)
InChIKeyWBOMHCCMDZXIDS-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.98
Rot. Bonds5

About 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid

2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid (PubChem CID 43088423) has the molecular formula C8H10F2N2O2S and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
PubChem CID43088423
Molecular FormulaC8H10F2N2O2S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1nccn1C(F)F)C(=O)O
InChIInChI=1S/C8H10F2N2O2S/c1-5(7(13)14)15-4-6-11-2-3-12(6)8(9)10/h2-3,5,8H,4H2,1H3,(H,13,14)
InChIKeyWBOMHCCMDZXIDS-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid (CID 43088423) is 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid is CC(SCc1nccn1C(F)F)C(=O)O.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is WBOMHCCMDZXIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2S/c1-5(7(13)14)15-4-6-11-2-3-12(6)8(9)10/h2-3,5,8H,4H2,1H3,(H,13,14).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 236.24 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43088423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).