3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid

C8H10F2N2O2S — CID 43088415

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nccn1C(F)F
InChIInChI=1S/C8H10F2N2O2S/c9-8(10)12-3-2-11-6(12)5-15-4-1-7(13)14/h2-3,8H,1,4-5H2,(H,13,14)
InChIKeyLQRBZQUURWHCKE-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.99
Rot. Bonds6

About 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid (PubChem CID 43088415) has the molecular formula C8H10F2N2O2S and a molecular weight of 236.24 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
PubChem CID43088415
Molecular FormulaC8H10F2N2O2S
Molecular Weight236.24 g/mol
Exact Mass236.04
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1nccn1C(F)F
InChIInChI=1S/C8H10F2N2O2S/c9-8(10)12-3-2-11-6(12)5-15-4-1-7(13)14/h2-3,8H,1,4-5H2,(H,13,14)
InChIKeyLQRBZQUURWHCKE-UHFFFAOYSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
1-Ethyl-3-methylimidazol-3-ium;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 23212534
1-Ethyl-3-methylimidazolium trifluoroacetate, for catalysis, >=97.0% (HPLC)
CID 124202680
1-Ethyl-2,3-dimethylimidazol-3-ium;2,2,2-trifluoroacetate
CID 139944669
1-Ethyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 171922878
1-Ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 171928929
1-Butyl-2-methylimidazole;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 171928931
1-Propylimidazole;2,2,2-trifluoroacetic acid
CID 171929666
1-Butyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 173524626
2-Methyl-1-propylimidazole;2,2,2-trifluoroacetic acid
CID 173580474
1,2-Diethylimidazole;2,2,2-trifluoroacetic acid
CID 173580475
2-Ethyl-1-propylimidazole;2,2,2-trifluoroacetic acid
CID 173580499

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid (CID 43088415) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is LQRBZQUURWHCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2S/c9-8(10)12-3-2-11-6(12)5-15-4-1-7(13)14/h2-3,8H,1,4-5H2,(H,13,14).
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 236.24 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43088415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).