2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole

C9H6Cl2N2OS — CID 54132706

IUPAC2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESClCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C9H6Cl2N2OS/c10-5-15-9-13-12-8(14-9)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyNVMAYXLTOTWPIS-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.68
Rot. Bonds3

About 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole

2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 54132706) has the molecular formula C9H6Cl2N2OS and a molecular weight of 261.13 g/mol. Its IUPAC name is 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
PubChem CID54132706
Molecular FormulaC9H6Cl2N2OS
Molecular Weight261.13 g/mol
Exact Mass259.96
IUPAC Name2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESClCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C9H6Cl2N2OS/c10-5-15-9-13-12-8(14-9)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyNVMAYXLTOTWPIS-UHFFFAOYSA-N
XLogP3.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.68
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-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
2-(4-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3164486
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
CID 166291837
2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484
2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4813620
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 18130345

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole (CID 54132706) is 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole is ClCSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is NVMAYXLTOTWPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2OS/c10-5-15-9-13-12-8(14-9)6-1-3-7(11)4-2-6/h1-4H,5H2.
What are the key properties of 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole?
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 261.13 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 54132706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).