2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid

C5H4F2N2O2S2 — CID 165466473

IUPAC2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
SMILESO=C(O)C(F)(F)CSc1nncs1
InChIInChI=1S/C5H4F2N2O2S2/c6-5(7,3(10)11)1-12-4-9-8-2-13-4/h2H,1H2,(H,10,11)
InChIKeyPFIZXOMJJZARRW-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.35
Rot. Bonds4

About 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid

2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid (PubChem CID 165466473) has the molecular formula C5H4F2N2O2S2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
PubChem CID165466473
Molecular FormulaC5H4F2N2O2S2
Molecular Weight226.23 g/mol
Exact Mass225.97
IUPAC Name2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
SMILESO=C(O)C(F)(F)CSc1nncs1
InChIInChI=1S/C5H4F2N2O2S2/c6-5(7,3(10)11)1-12-4-9-8-2-13-4/h2H,1H2,(H,10,11)
InChIKeyPFIZXOMJJZARRW-UHFFFAOYSA-N
XLogP1.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid (CID 165466473) is 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid is O=C(O)C(F)(F)CSc1nncs1.
What is the InChIKey of 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
The InChIKey is PFIZXOMJJZARRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2S2/c6-5(7,3(10)11)1-12-4-9-8-2-13-4/h2H,1H2,(H,10,11).
What are the key properties of 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid has a molecular weight of 226.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 165466473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).