4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole

C9H7N3O2S2 — CID 135085518

IUPAC4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole
SMILESCSc1ccc([N+](=O)[O-])cc1-c1csnn1
InChIInChI=1S/C9H7N3O2S2/c1-15-9-3-2-6(12(13)14)4-7(9)8-5-16-11-10-8/h2-5H,1H3
InChIKeyYSOZGPAJHKVMGI-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.84
Rot. Bonds3

About 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole

4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole (PubChem CID 135085518) has the molecular formula C9H7N3O2S2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole.

Molecular Properties

Compound Name4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole
PubChem CID135085518
Molecular FormulaC9H7N3O2S2
Molecular Weight253.31 g/mol
Exact Mass253.00
IUPAC Name4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole
SMILESCSc1ccc([N+](=O)[O-])cc1-c1csnn1
InChIInChI=1S/C9H7N3O2S2/c1-15-9-3-2-6(12(13)14)4-7(9)8-5-16-11-10-8/h2-5H,1H3
InChIKeyYSOZGPAJHKVMGI-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole?
The IUPAC name of 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole (CID 135085518) is 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole.
What is the SMILES notation for 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole?
The canonical SMILES for 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole is CSc1ccc([N+](=O)[O-])cc1-c1csnn1.
What is the InChIKey of 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole?
The InChIKey is YSOZGPAJHKVMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S2/c1-15-9-3-2-6(12(13)14)4-7(9)8-5-16-11-10-8/h2-5H,1H3.
What are the key properties of 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole?
4-(2-methylsulfanyl-5-nitrophenyl)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 4-(2-methylsulfanyl-5-nitrophenyl)thiadiazole is sourced from PubChem (CID 135085518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).