3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

C6H8N2O2S2 — CID 43536316

IUPAC3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)Sc1nncs1
InChIInChI=1S/C6H8N2O2S2/c1-4(2-5(9)10)12-6-8-7-3-11-6/h3-4H,2H2,1H3,(H,9,10)
InChIKeyIBJDVSBVYZBVFC-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.49
Rot. Bonds4

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

3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (PubChem CID 43536316) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
PubChem CID43536316
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Name3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)Sc1nncs1
InChIInChI=1S/C6H8N2O2S2/c1-4(2-5(9)10)12-6-8-7-3-11-6/h3-4H,2H2,1H3,(H,9,10)
InChIKeyIBJDVSBVYZBVFC-UHFFFAOYSA-N
XLogP1.49
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (CID 43536316) is 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is CC(CC(=O)O)Sc1nncs1.
What is the InChIKey of 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is IBJDVSBVYZBVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c1-4(2-5(9)10)12-6-8-7-3-11-6/h3-4H,2H2,1H3,(H,9,10).
What are the key properties of 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 204.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 43536316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).