2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid

C9H8N2O3S2 — CID 43169810

IUPAC2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1noc(-c2ccsc2)n1
InChIInChI=1S/C9H8N2O3S2/c12-8(13)5-16-4-7-10-9(14-11-7)6-1-2-15-3-6/h1-3H,4-5H2,(H,12,13)
InChIKeyHDJGVNXGTZGBEA-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.12
Rot. Bonds5

About 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid

2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid (PubChem CID 43169810) has the molecular formula C9H8N2O3S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid
PubChem CID43169810
Molecular FormulaC9H8N2O3S2
Molecular Weight256.31 g/mol
Exact Mass256.00
IUPAC Name2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1noc(-c2ccsc2)n1
InChIInChI=1S/C9H8N2O3S2/c12-8(13)5-16-4-7-10-9(14-11-7)6-1-2-15-3-6/h1-3H,4-5H2,(H,12,13)
InChIKeyHDJGVNXGTZGBEA-UHFFFAOYSA-N
XLogP2.12
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61305044
(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 47002355
3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]pyrazin-2-amine
CID 106678486
2,2,3-trimethyl-3-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]butanoic acid
CID 65264570
2-tert-butyl-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]-1,3,4-oxadiazole
CID 75379789
3,3,3-trifluoro-2-methyl-2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79790929
2-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61334504
3-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 67070761
2-[(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 29065772
4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methoxy]cyclohexane-1-carboxylic acid
CID 114451297
1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carbaldehyde
CID 62654121
N-benzyl-1-phenyl-N-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 112812417

Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid (CID 43169810) is 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1noc(-c2ccsc2)n1.
What is the InChIKey of 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid?
The InChIKey is HDJGVNXGTZGBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S2/c12-8(13)5-16-4-7-10-9(14-11-7)6-1-2-15-3-6/h1-3H,4-5H2,(H,12,13).
What are the key properties of 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid?
2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid has a molecular weight of 256.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 43169810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).