[5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

C4H5F2N3OS — CID 102629988

IUPAC[5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SC(F)F)o1
InChIInChI=1S/C4H5F2N3OS/c5-3(6)11-4-9-8-2(1-7)10-4/h3H,1,7H2
InChIKeyPHSMLJKTZBCZJJ-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.84
Rot. Bonds3

About [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine

[5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (PubChem CID 102629988) has the molecular formula C4H5F2N3OS and a molecular weight of 181.17 g/mol. Its IUPAC name is [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
PubChem CID102629988
Molecular FormulaC4H5F2N3OS
Molecular Weight181.17 g/mol
Exact Mass181.01
IUPAC Name[5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
SMILESNCc1nnc(SC(F)F)o1
InChIInChI=1S/C4H5F2N3OS/c5-3(6)11-4-9-8-2(1-7)10-4/h3H,1,7H2
InChIKeyPHSMLJKTZBCZJJ-UHFFFAOYSA-N
XLogP0.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The IUPAC name of [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine (CID 102629988) is [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The canonical SMILES for [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is NCc1nnc(SC(F)F)o1.
What is the InChIKey of [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
The InChIKey is PHSMLJKTZBCZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N3OS/c5-3(6)11-4-9-8-2(1-7)10-4/h3H,1,7H2.
What are the key properties of [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine?
[5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine has a molecular weight of 181.17 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine is sourced from PubChem (CID 102629988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).