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

C8H7ClN2O2S — CID 81127130

IUPAC2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole
SMILESCOc1csc(-c2nnc(CCl)o2)c1
InChIInChI=1S/C8H7ClN2O2S/c1-12-5-2-6(14-4-5)8-11-10-7(3-9)13-8/h2,4H,3H2,1H3
InChIKeyIRYKFALQTUALBS-UHFFFAOYSA-N
MW230.68 g/mol
LogP2.55
Rot. Bonds3

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

2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 81127130) has the molecular formula C8H7ClN2O2S and a molecular weight of 230.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole
PubChem CID81127130
Molecular FormulaC8H7ClN2O2S
Molecular Weight230.68 g/mol
Exact Mass229.99
IUPAC Name2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole
SMILESCOc1csc(-c2nnc(CCl)o2)c1
InChIInChI=1S/C8H7ClN2O2S/c1-12-5-2-6(14-4-5)8-11-10-7(3-9)13-8/h2,4H,3H2,1H3
InChIKeyIRYKFALQTUALBS-UHFFFAOYSA-N
XLogP2.55
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.68
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-(4-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 131047818
N-[[5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 81124831
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
2-(chloromethyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazole
CID 65200009
2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285
2-(chloromethyl)-5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazole
CID 81283796
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
2-(3-chloropropyl)-5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 39382548
2-chloro-5-(4-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 130778751
2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325
3-[5-(4-methoxythiophen-2-yl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 81129006
2-ethyl-4-methoxythiophene
CID 154327476

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole (CID 81127130) is 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole is COc1csc(-c2nnc(CCl)o2)c1.
What is the InChIKey of 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is IRYKFALQTUALBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S/c1-12-5-2-6(14-4-5)8-11-10-7(3-9)13-8/h2,4H,3H2,1H3.
What are the key properties of 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 230.68 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-methoxythiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 81127130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).