2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid

C9H14N2O2S2 — CID 65272398

IUPAC2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
SMILESCC(CSc1nc(C(C)C)ns1)C(=O)O
InChIInChI=1S/C9H14N2O2S2/c1-5(2)7-10-9(15-11-7)14-4-6(3)8(12)13/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyZNFMEPIYJVSDEH-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.47
Rot. Bonds5

About 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid

2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid (PubChem CID 65272398) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
PubChem CID65272398
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
SMILESCC(CSc1nc(C(C)C)ns1)C(=O)O
InChIInChI=1S/C9H14N2O2S2/c1-5(2)7-10-9(15-11-7)14-4-6(3)8(12)13/h5-6H,4H2,1-3H3,(H,12,13)
InChIKeyZNFMEPIYJVSDEH-UHFFFAOYSA-N
XLogP2.47
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid (CID 65272398) is 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid is CC(CSc1nc(C(C)C)ns1)C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The InChIKey is ZNFMEPIYJVSDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-5(2)7-10-9(15-11-7)14-4-6(3)8(12)13/h5-6H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid has a molecular weight of 246.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 65272398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).