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

C11H7Cl3N2O2S — CID 56968383

IUPACS-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
SMILESO=C(CCl)Sc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C11H7Cl3N2O2S/c12-5-10(17)19-11-16-15-9(18-11)3-6-1-2-7(13)4-8(6)14/h1-2,4H,3,5H2
InChIKeyZNACIFQQPFWHTL-UHFFFAOYSA-N
MW337.62 g/mol
LogP3.82
Rot. Bonds4

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

S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate (PubChem CID 56968383) has the molecular formula C11H7Cl3N2O2S and a molecular weight of 337.62 g/mol. Its IUPAC name is S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate.

Molecular Properties

Compound NameS-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
PubChem CID56968383
Molecular FormulaC11H7Cl3N2O2S
Molecular Weight337.62 g/mol
Exact Mass335.93
IUPAC NameS-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
SMILESO=C(CCl)Sc1nnc(Cc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C11H7Cl3N2O2S/c12-5-10(17)19-11-16-15-9(18-11)3-6-1-2-7(13)4-8(6)14/h1-2,4H,3,5H2
InChIKeyZNACIFQQPFWHTL-UHFFFAOYSA-N
XLogP3.82
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The IUPAC name of S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate (CID 56968383) is S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate.
What is the SMILES notation for S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The canonical SMILES for S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate is O=C(CCl)Sc1nnc(Cc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The InChIKey is ZNACIFQQPFWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O2S/c12-5-10(17)19-11-16-15-9(18-11)3-6-1-2-7(13)4-8(6)14/h1-2,4H,3,5H2.
What are the key properties of S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate has a molecular weight of 337.62 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(2,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate is sourced from PubChem (CID 56968383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).