3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole

C9H7N3O2S2 — CID 21271843

IUPAC3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole
SMILESCSc1nsc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H7N3O2S2/c1-15-9-10-8(16-11-9)6-4-2-3-5-7(6)12(13)14/h2-5H,1H3
InChIKeyRXTIYGAZPROTHZ-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.84
Rot. Bonds3

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

3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole (PubChem CID 21271843) has the molecular formula C9H7N3O2S2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole
PubChem CID21271843
Molecular FormulaC9H7N3O2S2
Molecular Weight253.31 g/mol
Exact Mass253.00
IUPAC Name3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole
SMILESCSc1nsc(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C9H7N3O2S2/c1-15-9-10-8(16-11-9)6-4-2-3-5-7(6)12(13)14/h2-5H,1H3
InChIKeyRXTIYGAZPROTHZ-UHFFFAOYSA-N
XLogP2.84
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.84
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

5-(2-chlorophenyl)-3-methylsulfanyl-1,2,4-thiadiazole
CID 23086909
5-methylsulfanyl-3-(2-nitrophenyl)-1,2-thiazole
CID 21271831
4-methylsulfanyl-6-(2-nitrophenyl)-1,3,5-triazin-2-amine
CID 78909338
5-(2-nitrophenyl)-1,2,4-thiadiazole
CID 21271844
1-[2-(2-nitrophenyl)-1,3-thiazol-4-yl]ethanol
CID 64544321
3-methylsulfanyl-5-(2-nitrophenyl)-1H-pyrazole
CID 21271858
3-methylsulfanyl-4-(2-nitrophenyl)-1,2,5-oxadiazole
CID 21271859
2-ethyl-5-(2-nitrophenyl)-1,3,4-thiadiazole
CID 66942360
1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
CID 62652991
2-(2-nitrophenyl)-1-benzothiophene
CID 14912770
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
1,2,3-trifluoro-4-(2-nitrophenyl)benzene
CID 141419715

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole?
The IUPAC name of 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole (CID 21271843) is 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole is CSc1nsc(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole?
The InChIKey is RXTIYGAZPROTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S2/c1-15-9-10-8(16-11-9)6-4-2-3-5-7(6)12(13)14/h2-5H,1H3.
What are the key properties of 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole?
3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole has a molecular weight of 253.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(2-nitrophenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 21271843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).