3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid

C12H12N2O2S2 — CID 19858421

IUPAC3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1nnsc1Cc1ccccc1
InChIInChI=1S/C12H12N2O2S2/c15-11(16)6-7-17-12-10(18-14-13-12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeySEAZHTVAYYUFQA-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.70
Rot. Bonds6

About 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid

3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid (PubChem CID 19858421) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid
PubChem CID19858421
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1nnsc1Cc1ccccc1
InChIInChI=1S/C12H12N2O2S2/c15-11(16)6-7-17-12-10(18-14-13-12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeySEAZHTVAYYUFQA-UHFFFAOYSA-N
XLogP2.70
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid (CID 19858421) is 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid is O=C(O)CCSc1nnsc1Cc1ccccc1.
What is the InChIKey of 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid?
The InChIKey is SEAZHTVAYYUFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c15-11(16)6-7-17-12-10(18-14-13-12)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16).
What are the key properties of 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid?
3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzylthiadiazol-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 19858421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).