5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole

C8H4ClN3O2S2 — CID 104839283

IUPAC5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1ncns1
InChIInChI=1S/C8H4ClN3O2S2/c9-5-2-1-3-6(7(5)12(13)14)15-8-10-4-11-16-8/h1-4H
InChIKeyHIEJIGPAZTVUIV-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.25
Rot. Bonds3

About 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole

5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole (PubChem CID 104839283) has the molecular formula C8H4ClN3O2S2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole
PubChem CID104839283
Molecular FormulaC8H4ClN3O2S2
Molecular Weight273.73 g/mol
Exact Mass272.94
IUPAC Name5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1ncns1
InChIInChI=1S/C8H4ClN3O2S2/c9-5-2-1-3-6(7(5)12(13)14)15-8-10-4-11-16-8/h1-4H
InChIKeyHIEJIGPAZTVUIV-UHFFFAOYSA-N
XLogP3.25
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole (CID 104839283) is 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole is O=[N+]([O-])c1c(Cl)cccc1Sc1ncns1.
What is the InChIKey of 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole?
The InChIKey is HIEJIGPAZTVUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2S2/c9-5-2-1-3-6(7(5)12(13)14)15-8-10-4-11-16-8/h1-4H.
What are the key properties of 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole?
5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole has a molecular weight of 273.73 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole is sourced from PubChem (CID 104839283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).