2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole

C11H11ClN2OS — CID 4961669

IUPAC2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
SMILESClCc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C11H11ClN2OS/c12-6-10-13-14-11(15-10)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6H2
InChIKeyXTEOUMDQPOTKSQ-UHFFFAOYSA-N
MW254.74 g/mol
LogP3.42
Rot. Bonds2

About 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 4961669) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
PubChem CID4961669
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole
SMILESClCc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C11H11ClN2OS/c12-6-10-13-14-11(15-10)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6H2
InChIKeyXTEOUMDQPOTKSQ-UHFFFAOYSA-N
XLogP3.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 53.42
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

1,3,4-Oxadiazole, 2-(4-methylphenyl)-5-(2-thienyl)-
CID 745354
2-[(2,5-Dibromo-3-thienyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 2744468
2,2,2-Trifluoro-1-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl)ethanone
CID 44563237
2-(2-Methylphenyl)-5-(thiophen-2-yl)-1,3,4-oxadiazole
CID 1488527
2-[(4-Chlorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 857326
2-(5-Tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 4961795
2-[(4-Fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 5308698
2-(2-Phenylvinyl)-5-(2-thienyl)-1,3,4-oxadiazole
CID 5866333
2-Benzyl-5-thiophen-2-yl-1,3,4-oxadiazole
CID 49958663
2-Phenyl-5-(thiophen-2-yl)-1,3,4-oxadiazole
CID 598894
2-(4-Chlorophenyl)-5-(2-thienyl)-1,3,4-oxadiazole
CID 790251
2-Cyclohexyl-5-thiophen-2-yl-1,3,4-oxadiazole
CID 833643

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole (CID 4961669) is 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole is ClCc1nnc(-c2cc3c(s2)CCCC3)o1.
What is the InChIKey of 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is XTEOUMDQPOTKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c12-6-10-13-14-11(15-10)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6H2.
What are the key properties of 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 254.74 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 4961669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).