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

C9H14N2O2S2 — CID 65272400

IUPAC2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
SMILESCCCc1nsc(SCC(C)C(=O)O)n1
InChIInChI=1S/C9H14N2O2S2/c1-3-4-7-10-9(15-11-7)14-5-6(2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyJUQXIMRLJONVHP-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.30
Rot. Bonds6

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

2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid (PubChem CID 65272400) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
PubChem CID65272400
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
SMILESCCCc1nsc(SCC(C)C(=O)O)n1
InChIInChI=1S/C9H14N2O2S2/c1-3-4-7-10-9(15-11-7)14-5-6(2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyJUQXIMRLJONVHP-UHFFFAOYSA-N
XLogP2.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.30
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-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid (CID 65272400) is 2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid is CCCc1nsc(SCC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The InChIKey is JUQXIMRLJONVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-3-4-7-10-9(15-11-7)14-5-6(2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid has a molecular weight of 246.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 65272400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).