5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione

C8H4ClN3O3S — CID 125493880

IUPAC5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cc(-c2n[nH]c(=S)o2)ccc1Cl
InChIInChI=1S/C8H4ClN3O3S/c9-5-2-1-4(3-6(5)12(13)14)7-10-11-8(16)15-7/h1-3H,(H,11,16)
InChIKeyDQJFUAPDNMFAKU-UHFFFAOYSA-N
MW257.66 g/mol
LogP2.96
Rot. Bonds2

About 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione

5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 125493880) has the molecular formula C8H4ClN3O3S and a molecular weight of 257.66 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID125493880
Molecular FormulaC8H4ClN3O3S
Molecular Weight257.66 g/mol
Exact Mass256.97
IUPAC Name5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cc(-c2n[nH]c(=S)o2)ccc1Cl
InChIInChI=1S/C8H4ClN3O3S/c9-5-2-1-4(3-6(5)12(13)14)7-10-11-8(16)15-7/h1-3H,(H,11,16)
InChIKeyDQJFUAPDNMFAKU-UHFFFAOYSA-N
XLogP2.96
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 125493880) is 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione is O=[N+]([O-])c1cc(-c2n[nH]c(=S)o2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is DQJFUAPDNMFAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O3S/c9-5-2-1-4(3-6(5)12(13)14)7-10-11-8(16)15-7/h1-3H,(H,11,16).
What are the key properties of 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 257.66 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 125493880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).