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

C8H12N2O2S2 — CID 23006956

IUPAC3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(C)c1nnc(SCCC(=O)O)s1
InChIInChI=1S/C8H12N2O2S2/c1-5(2)7-9-10-8(14-7)13-4-3-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyQSCGPKUCDQSUOL-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.23
Rot. Bonds5

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

3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 23006956) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
PubChem CID23006956
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(C)c1nnc(SCCC(=O)O)s1
InChIInChI=1S/C8H12N2O2S2/c1-5(2)7-9-10-8(14-7)13-4-3-6(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyQSCGPKUCDQSUOL-UHFFFAOYSA-N
XLogP2.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid (CID 23006956) is 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid is CC(C)c1nnc(SCCC(=O)O)s1.
What is the InChIKey of 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is QSCGPKUCDQSUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-5(2)7-9-10-8(14-7)13-4-3-6(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid?
3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 232.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 23006956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).