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

C8H12N2O2S2 — CID 65272669

IUPAC2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(C(C)C)ns1)C(=O)O
InChIInChI=1S/C8H12N2O2S2/c1-4(2)6-9-8(14-10-6)13-5(3)7(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyHEZJSCPNDACHKP-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.23
Rot. Bonds4

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

2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid (PubChem CID 65272669) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
PubChem CID65272669
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(C(C)C)ns1)C(=O)O
InChIInChI=1S/C8H12N2O2S2/c1-4(2)6-9-8(14-10-6)13-5(3)7(11)12/h4-5H,1-3H3,(H,11,12)
InChIKeyHEZJSCPNDACHKP-UHFFFAOYSA-N
XLogP2.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid (CID 65272669) is 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid is CC(Sc1nc(C(C)C)ns1)C(=O)O.
What is the InChIKey of 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
The InChIKey is HEZJSCPNDACHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-4(2)6-9-8(14-10-6)13-5(3)7(11)12/h4-5H,1-3H3,(H,11,12).
What are the key properties of 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid?
2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid has a molecular weight of 232.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 65272669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).