2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole

C7H5ClN2OS — CID 2402634

IUPAC2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESClCc1nnc(-c2cccs2)o1
InChIInChI=1S/C7H5ClN2OS/c8-4-6-9-10-7(11-6)5-2-1-3-12-5/h1-3H,4H2
InChIKeyDKJUUMCXMOJMEI-UHFFFAOYSA-N
MW200.65 g/mol
LogP2.54
Rot. Bonds2

About 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole

2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 2402634) has the molecular formula C7H5ClN2OS and a molecular weight of 200.65 g/mol. Its IUPAC name is 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID2402634
Molecular FormulaC7H5ClN2OS
Molecular Weight200.65 g/mol
Exact Mass199.98
IUPAC Name2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESClCc1nnc(-c2cccs2)o1
InChIInChI=1S/C7H5ClN2OS/c8-4-6-9-10-7(11-6)5-2-1-3-12-5/h1-3H,4H2
InChIKeyDKJUUMCXMOJMEI-UHFFFAOYSA-N
XLogP2.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole (CID 2402634) is 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole is ClCc1nnc(-c2cccs2)o1.
What is the InChIKey of 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is DKJUUMCXMOJMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2OS/c8-4-6-9-10-7(11-6)5-2-1-3-12-5/h1-3H,4H2.
What are the key properties of 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole?
2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 200.65 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 2402634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).