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

C12H10F2N2OS — CID 66353881

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2nccn2C(F)F)c1
InChIInChI=1S/C12H10F2N2OS/c13-12(14)16-5-4-15-11(16)8-18-10-3-1-2-9(6-10)7-17/h1-7,12H,8H2
InChIKeyHUCDSAGZWBUVAQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.38
Rot. Bonds5

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

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde (PubChem CID 66353881) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde
PubChem CID66353881
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCc2nccn2C(F)F)c1
InChIInChI=1S/C12H10F2N2OS/c13-12(14)16-5-4-15-11(16)8-18-10-3-1-2-9(6-10)7-17/h1-7,12H,8H2
InChIKeyHUCDSAGZWBUVAQ-UHFFFAOYSA-N
XLogP3.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde (CID 66353881) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde is O=Cc1cccc(SCc2nccn2C(F)F)c1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde?
The InChIKey is HUCDSAGZWBUVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c13-12(14)16-5-4-15-11(16)8-18-10-3-1-2-9(6-10)7-17/h1-7,12H,8H2.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde has a molecular weight of 268.29 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]benzaldehyde is sourced from PubChem (CID 66353881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).