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

C10H5Cl2N3OS — CID 91320388

IUPAC[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate
SMILESN#CSCc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C10H5Cl2N3OS/c11-7-2-1-6(3-8(7)12)10-14-9(16-15-10)4-17-5-13/h1-3H,4H2
InChIKeyKXHFLXXILLYFKI-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.76
Rot. Bonds3

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

[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate (PubChem CID 91320388) has the molecular formula C10H5Cl2N3OS and a molecular weight of 286.14 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate
PubChem CID91320388
Molecular FormulaC10H5Cl2N3OS
Molecular Weight286.14 g/mol
Exact Mass284.95
IUPAC Name[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate
SMILESN#CSCc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C10H5Cl2N3OS/c11-7-2-1-6(3-8(7)12)10-14-9(16-15-10)4-17-5-13/h1-3H,4H2
InChIKeyKXHFLXXILLYFKI-UHFFFAOYSA-N
XLogP3.76
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane
CID 143701901
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524709
2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81494264
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
N-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 81492751
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 16779790
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate?
The IUPAC name of [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate (CID 91320388) is [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate is N#CSCc1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate?
The InChIKey is KXHFLXXILLYFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2N3OS/c11-7-2-1-6(3-8(7)12)10-14-9(16-15-10)4-17-5-13/h1-3H,4H2.
What are the key properties of [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate?
[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate has a molecular weight of 286.14 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate is sourced from PubChem (CID 91320388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).