2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole

C9H12F2N2S — CID 139525068

IUPAC2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole
SMILESCC(C)C1(c2nncs2)CC(F)(F)C1
InChIInChI=1S/C9H12F2N2S/c1-6(2)8(3-9(10,11)4-8)7-13-12-5-14-7/h5-6H,3-4H2,1-2H3
InChIKeyNXTRRWGUBBUBCL-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.86
Rot. Bonds2

About 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole

2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole (PubChem CID 139525068) has the molecular formula C9H12F2N2S and a molecular weight of 218.27 g/mol. Its IUPAC name is 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole
PubChem CID139525068
Molecular FormulaC9H12F2N2S
Molecular Weight218.27 g/mol
Exact Mass218.07
IUPAC Name2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole
SMILESCC(C)C1(c2nncs2)CC(F)(F)C1
InChIInChI=1S/C9H12F2N2S/c1-6(2)8(3-9(10,11)4-8)7-13-12-5-14-7/h5-6H,3-4H2,1-2H3
InChIKeyNXTRRWGUBBUBCL-UHFFFAOYSA-N
XLogP2.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(Trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole
CID 90971410
2-(3-Fluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole
CID 139525069
2-(3,3-Difluoro-1-methylcyclobutyl)-1,3,4-thiadiazole
CID 139525498
2-(1-Ethyl-3,3-difluorocyclobutyl)-1,3,4-thiadiazole
CID 156373479
2-(1-Butan-2-yl-3,3-difluorocyclobutyl)-1,3,4-thiadiazole
CID 156373627
2-(1-Methylcyclobutyl)-1,3,4-thiadiazole
CID 123563090
2-(3-Methylhexan-3-yl)-1,3,4-thiadiazole
CID 131999159
2-(1-Propan-2-ylcyclobutyl)-1,3,4-thiadiazole
CID 139525082
2-(3,3-Dimethyl-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole
CID 139525452
2-(3,3-Dimethylcyclobutyl)-1,3,4-thiadiazole
CID 153459185
2-(1-Pentan-3-ylcyclopropyl)-1,3,4-thiadiazole
CID 156373514

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole (CID 139525068) is 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole is CC(C)C1(c2nncs2)CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole?
The InChIKey is NXTRRWGUBBUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2S/c1-6(2)8(3-9(10,11)4-8)7-13-12-5-14-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole?
2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole has a molecular weight of 218.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-1-propan-2-ylcyclobutyl)-1,3,4-thiadiazole is sourced from PubChem (CID 139525068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).