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

C9H6FN3O2S2 — CID 55100944

IUPAC2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2cccc(F)c2[N+](=O)[O-])s1
InChIInChI=1S/C9H6FN3O2S2/c1-5-11-12-9(16-5)17-7-4-2-3-6(10)8(7)13(14)15/h2-4H,1H3
InChIKeyZDEXZTVFHCWVQE-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.05
Rot. Bonds3

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

2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole (PubChem CID 55100944) has the molecular formula C9H6FN3O2S2 and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
PubChem CID55100944
Molecular FormulaC9H6FN3O2S2
Molecular Weight271.30 g/mol
Exact Mass270.99
IUPAC Name2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2cccc(F)c2[N+](=O)[O-])s1
InChIInChI=1S/C9H6FN3O2S2/c1-5-11-12-9(16-5)17-7-4-2-3-6(10)8(7)13(14)15/h2-4H,1H3
InChIKeyZDEXZTVFHCWVQE-UHFFFAOYSA-N
XLogP3.05
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
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-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole (CID 55100944) is 2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole is Cc1nnc(Sc2cccc(F)c2[N+](=O)[O-])s1.
What is the InChIKey of 2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole?
The InChIKey is ZDEXZTVFHCWVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O2S2/c1-5-11-12-9(16-5)17-7-4-2-3-6(10)8(7)13(14)15/h2-4H,1H3.
What are the key properties of 2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole?
2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole has a molecular weight of 271.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 55100944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).