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

C11H10F2N2OS — CID 113430077

IUPAC3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol
SMILESOc1cccc(SCc2nccn2C(F)F)c1
InChIInChI=1S/C11H10F2N2OS/c12-11(13)15-5-4-14-10(15)7-17-9-3-1-2-8(16)6-9/h1-6,11,16H,7H2
InChIKeyRDCJSMHNEPIMJF-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.28
Rot. Bonds4

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

3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol (PubChem CID 113430077) has the molecular formula C11H10F2N2OS and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol.

Molecular Properties

Compound Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol
PubChem CID113430077
Molecular FormulaC11H10F2N2OS
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol
SMILESOc1cccc(SCc2nccn2C(F)F)c1
InChIInChI=1S/C11H10F2N2OS/c12-11(13)15-5-4-14-10(15)7-17-9-3-1-2-8(16)6-9/h1-6,11,16H,7H2
InChIKeyRDCJSMHNEPIMJF-UHFFFAOYSA-N
XLogP3.28
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol?
The IUPAC name of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol (CID 113430077) is 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol.
What is the SMILES notation for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol?
The canonical SMILES for 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol is Oc1cccc(SCc2nccn2C(F)F)c1.
What is the InChIKey of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol?
The InChIKey is RDCJSMHNEPIMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2OS/c12-11(13)15-5-4-14-10(15)7-17-9-3-1-2-8(16)6-9/h1-6,11,16H,7H2.
What are the key properties of 3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol?
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenol has a molecular weight of 256.28 g/mol, XLogP of 3.28, 4 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]phenol is sourced from PubChem (CID 113430077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).