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

C11H8ClN3O4S — CID 56968613

IUPACS-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
SMILESO=C(CCl)Sc1nnc(Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H8ClN3O4S/c12-6-10(16)20-11-14-13-9(19-11)5-7-2-1-3-8(4-7)15(17)18/h1-4H,5-6H2
InChIKeyDUCCZBUHTLNMAU-UHFFFAOYSA-N
MW313.72 g/mol
LogP2.43
Rot. Bonds5

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

S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate (PubChem CID 56968613) has the molecular formula C11H8ClN3O4S and a molecular weight of 313.72 g/mol. Its IUPAC name is S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate.

Molecular Properties

Compound NameS-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
PubChem CID56968613
Molecular FormulaC11H8ClN3O4S
Molecular Weight313.72 g/mol
Exact Mass312.99
IUPAC NameS-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate
SMILESO=C(CCl)Sc1nnc(Cc2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C11H8ClN3O4S/c12-6-10(16)20-11-14-13-9(19-11)5-7-2-1-3-8(4-7)15(17)18/h1-4H,5-6H2
InChIKeyDUCCZBUHTLNMAU-UHFFFAOYSA-N
XLogP2.43
TPSA99.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The IUPAC name of S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate (CID 56968613) is S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate.
What is the SMILES notation for S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The canonical SMILES for S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate is O=C(CCl)Sc1nnc(Cc2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
The InChIKey is DUCCZBUHTLNMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4S/c12-6-10(16)20-11-14-13-9(19-11)5-7-2-1-3-8(4-7)15(17)18/h1-4H,5-6H2.
What are the key properties of S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate?
S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate has a molecular weight of 313.72 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(3-nitrophenyl)methyl]-1,3,4-oxadiazol-2-yl] 2-chloroethanethioate is sourced from PubChem (CID 56968613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).