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

C7H4BrClN2OS — CID 4962816

IUPAC2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESClCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C7H4BrClN2OS/c8-5-2-1-4(13-5)7-11-10-6(3-9)12-7/h1-2H,3H2
InChIKeyKSHMYYGVWCHTTB-UHFFFAOYSA-N
MW279.55 g/mol
LogP3.30
Rot. Bonds2

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

2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole (PubChem CID 4962816) has the molecular formula C7H4BrClN2OS and a molecular weight of 279.55 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
PubChem CID4962816
Molecular FormulaC7H4BrClN2OS
Molecular Weight279.55 g/mol
Exact Mass277.89
IUPAC Name2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
SMILESClCc1nnc(-c2ccc(Br)s2)o1
InChIInChI=1S/C7H4BrClN2OS/c8-5-2-1-4(13-5)7-11-10-6(3-9)12-7/h1-2H,3H2
InChIKeyKSHMYYGVWCHTTB-UHFFFAOYSA-N
XLogP3.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 53.30
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-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole (CID 4962816) is 2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole is ClCc1nnc(-c2ccc(Br)s2)o1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole?
The InChIKey is KSHMYYGVWCHTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClN2OS/c8-5-2-1-4(13-5)7-11-10-6(3-9)12-7/h1-2H,3H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole?
2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole has a molecular weight of 279.55 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 4962816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).