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

C8H4ClN3O2S2 — CID 43808370

IUPAC3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1ccccc1Sc1nsnc1Cl
InChIInChI=1S/C8H4ClN3O2S2/c9-7-8(11-16-10-7)15-6-4-2-1-3-5(6)12(13)14/h1-4H
InChIKeyVQLPHTGJIHLWFG-UHFFFAOYSA-N
MW273.73 g/mol
LogP3.25
Rot. Bonds3

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

3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole (PubChem CID 43808370) has the molecular formula C8H4ClN3O2S2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole
PubChem CID43808370
Molecular FormulaC8H4ClN3O2S2
Molecular Weight273.73 g/mol
Exact Mass272.94
IUPAC Name3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1ccccc1Sc1nsnc1Cl
InChIInChI=1S/C8H4ClN3O2S2/c9-7-8(11-16-10-7)15-6-4-2-1-3-5(6)12(13)14/h1-4H
InChIKeyVQLPHTGJIHLWFG-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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Related Compounds

4-chloro-6-(2-nitrophenyl)sulfanyl-5-propan-2-ylpyrimidine
CID 63731231
4-(2-nitrophenyl)sulfanylthieno[2,3-d]pyrimidine
CID 9110657
5-bromo-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 114073819
2-chloro-4-methyl-6-(2-nitrophenyl)sulfanylpyrimidine
CID 62480994
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
4-chloro-N,N-dimethyl-6-(2-nitrophenyl)sulfanyl-1,3,5-triazin-2-amine
CID 62865447
4-fluoro-6-(2-nitrophenyl)sulfanylpyrimidine
CID 115417324
1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
CID 91875663
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583
N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80884707
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole (CID 43808370) is 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole is O=[N+]([O-])c1ccccc1Sc1nsnc1Cl.
What is the InChIKey of 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole?
The InChIKey is VQLPHTGJIHLWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2S2/c9-7-8(11-16-10-7)15-6-4-2-1-3-5(6)12(13)14/h1-4H.
What are the key properties of 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole?
3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-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 3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole is sourced from PubChem (CID 43808370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).