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

C7H10N2O2S2 — CID 79390935

IUPAC2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCC(Sc1nncs1)C(C)C(=O)O
InChIInChI=1S/C7H10N2O2S2/c1-4(6(10)11)5(2)13-7-9-8-3-12-7/h3-5H,1-2H3,(H,10,11)
InChIKeyPREIXFIMJLOAKO-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.74
Rot. Bonds4

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

2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (PubChem CID 79390935) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
PubChem CID79390935
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCC(Sc1nncs1)C(C)C(=O)O
InChIInChI=1S/C7H10N2O2S2/c1-4(6(10)11)5(2)13-7-9-8-3-12-7/h3-5H,1-2H3,(H,10,11)
InChIKeyPREIXFIMJLOAKO-UHFFFAOYSA-N
XLogP1.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (CID 79390935) is 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is CC(Sc1nncs1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is PREIXFIMJLOAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-4(6(10)11)5(2)13-7-9-8-3-12-7/h3-5H,1-2H3,(H,10,11).
What are the key properties of 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 218.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 79390935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).