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

C6H8N2O2S2 — CID 43538130

IUPAC2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
SMILESCC(CSc1nncs1)C(=O)O
InChIInChI=1S/C6H8N2O2S2/c1-4(5(9)10)2-11-6-8-7-3-12-6/h3-4H,2H2,1H3,(H,9,10)
InChIKeyKHMVVGWXSGQDPH-UHFFFAOYSA-N
MW204.28 g/mol
LogP1.35
Rot. Bonds4

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

2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid (PubChem CID 43538130) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
PubChem CID43538130
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Name2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
SMILESCC(CSc1nncs1)C(=O)O
InChIInChI=1S/C6H8N2O2S2/c1-4(5(9)10)2-11-6-8-7-3-12-6/h3-4H,2H2,1H3,(H,9,10)
InChIKeyKHMVVGWXSGQDPH-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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)propanoic acid?
The IUPAC name of 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid (CID 43538130) is 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid is CC(CSc1nncs1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
The InChIKey is KHMVVGWXSGQDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c1-4(5(9)10)2-11-6-8-7-3-12-6/h3-4H,2H2,1H3,(H,9,10).
What are the key properties of 2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid?
2-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid has a molecular weight of 204.28 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-methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 43538130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).