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

C10H9N3O2S2 — CID 736925

IUPAC2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(SCc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C10H9N3O2S2/c1-7-11-12-10(17-7)16-6-8-4-2-3-5-9(8)13(14)15/h2-5H,6H2,1H3
InChIKeyOSICZZXPWKKWMB-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.05
Rot. Bonds4

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

2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 736925) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID736925
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Name2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCc1nnc(SCc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C10H9N3O2S2/c1-7-11-12-10(17-7)16-6-8-4-2-3-5-9(8)13(14)15/h2-5H,6H2,1H3
InChIKeyOSICZZXPWKKWMB-UHFFFAOYSA-N
XLogP3.05
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.05
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 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 736925) is 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is Cc1nnc(SCc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is OSICZZXPWKKWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-7-11-12-10(17-7)16-6-8-4-2-3-5-9(8)13(14)15/h2-5H,6H2,1H3.
What are the key properties of 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 267.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 736925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).