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

C8H12F2N2OS — CID 66114089

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol
SMILESOCCCSCc1nccn1C(F)F
InChIInChI=1S/C8H12F2N2OS/c9-8(10)12-3-2-11-7(12)6-14-5-1-4-13/h2-3,8,13H,1,4-6H2
InChIKeyMZIVBLYJYYYIEE-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.89
Rot. Bonds6

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

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol (PubChem CID 66114089) has the molecular formula C8H12F2N2OS and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol
PubChem CID66114089
Molecular FormulaC8H12F2N2OS
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol
SMILESOCCCSCc1nccn1C(F)F
InChIInChI=1S/C8H12F2N2OS/c9-8(10)12-3-2-11-7(12)6-14-5-1-4-13/h2-3,8,13H,1,4-6H2
InChIKeyMZIVBLYJYYYIEE-UHFFFAOYSA-N
XLogP1.89
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol (CID 66114089) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol is OCCCSCc1nccn1C(F)F.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol?
The InChIKey is MZIVBLYJYYYIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2OS/c9-8(10)12-3-2-11-7(12)6-14-5-1-4-13/h2-3,8,13H,1,4-6H2.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]propan-1-ol has a molecular weight of 222.26 g/mol, XLogP of 1.89, 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]propan-1-ol is sourced from PubChem (CID 66114089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).