3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole

C9H9ClN2OS — CID 102661099

IUPAC3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole
SMILESCc1ccsc1-c1nc(C(C)Cl)no1
InChIInChI=1S/C9H9ClN2OS/c1-5-3-4-14-7(5)9-11-8(6(2)10)12-13-9/h3-4,6H,1-2H3
InChIKeyGZFRSBNPNDLDGM-UHFFFAOYSA-N
MW228.70 g/mol
LogP3.41
Rot. Bonds2

About 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole

3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole (PubChem CID 102661099) has the molecular formula C9H9ClN2OS and a molecular weight of 228.70 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole
PubChem CID102661099
Molecular FormulaC9H9ClN2OS
Molecular Weight228.70 g/mol
Exact Mass228.01
IUPAC Name3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole
SMILESCc1ccsc1-c1nc(C(C)Cl)no1
InChIInChI=1S/C9H9ClN2OS/c1-5-3-4-14-7(5)9-11-8(6(2)10)12-13-9/h3-4,6H,1-2H3
InChIKeyGZFRSBNPNDLDGM-UHFFFAOYSA-N
XLogP3.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole
CID 68614441
3-(1-chloroethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
CID 102660898
1-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862526
1-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61351704
3-(1-chloroethyl)-5-(2-chlorofuran-3-yl)-1,2,4-oxadiazole
CID 106688117
5-(4-tert-butylthiadiazol-5-yl)-3-(1-chloroethyl)-1,2,4-oxadiazole
CID 102661118
3-(1-chloroethyl)-5-(thiadiazol-4-yl)-1,2,4-oxadiazole
CID 102661119
1-[5-(3-chlorothiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 80641531
1-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 79975398
2-amino-2-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633282
4-methyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiophen-3-amine
CID 114915842
3-(1-chloroethyl)-5-(2,4-difluorophenyl)-1,2,4-oxadiazole
CID 102661245

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole (CID 102661099) is 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole is Cc1ccsc1-c1nc(C(C)Cl)no1.
What is the InChIKey of 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole?
The InChIKey is GZFRSBNPNDLDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2OS/c1-5-3-4-14-7(5)9-11-8(6(2)10)12-13-9/h3-4,6H,1-2H3.
What are the key properties of 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole has a molecular weight of 228.70 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(3-methylthiophen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).