2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate

C11H7Cl2N3OS2 — CID 165344518

IUPAC2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate
SMILESN#CSCCSc1nnc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C11H7Cl2N3OS2/c12-8-3-7(4-9(13)5-8)10-15-16-11(17-10)19-2-1-18-6-14/h3-5H,1-2H2
InChIKeyCMJIVTAQMZPUHS-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.35
Rot. Bonds5

About 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate

2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate (PubChem CID 165344518) has the molecular formula C11H7Cl2N3OS2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate.

Molecular Properties

Compound Name2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate
PubChem CID165344518
Molecular FormulaC11H7Cl2N3OS2
Molecular Weight332.24 g/mol
Exact Mass330.94
IUPAC Name2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate
SMILESN#CSCCSc1nnc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C11H7Cl2N3OS2/c12-8-3-7(4-9(13)5-8)10-15-16-11(17-10)19-2-1-18-6-14/h3-5H,1-2H2
InChIKeyCMJIVTAQMZPUHS-UHFFFAOYSA-N
XLogP4.35
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanenitrile
CID 7533885
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7661147
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39357852
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238
2-(3-chlorophenyl)-5-(ethoxymethylsulfanyl)-1,3,4-oxadiazole
CID 100686773
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861507
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
3-(4-chlorophenyl)sulfanyl-N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 43976508
[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005231
2-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7534146

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate?
The IUPAC name of 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate (CID 165344518) is 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate.
What is the SMILES notation for 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate?
The canonical SMILES for 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate is N#CSCCSc1nnc(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate?
The InChIKey is CMJIVTAQMZPUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3OS2/c12-8-3-7(4-9(13)5-8)10-15-16-11(17-10)19-2-1-18-6-14/h3-5H,1-2H2.
What are the key properties of 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate?
2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate has a molecular weight of 332.24 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl thiocyanate is sourced from PubChem (CID 165344518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).