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

C8H4FN3O2S2 — CID 80747907

IUPAC2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(F)cc(Sc2nncs2)c1
InChIInChI=1S/C8H4FN3O2S2/c9-5-1-6(12(13)14)3-7(2-5)16-8-11-10-4-15-8/h1-4H
InChIKeyYLAJHAOGSSGWRJ-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.74
Rot. Bonds3

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

2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole (PubChem CID 80747907) has the molecular formula C8H4FN3O2S2 and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole
PubChem CID80747907
Molecular FormulaC8H4FN3O2S2
Molecular Weight257.27 g/mol
Exact Mass256.97
IUPAC Name2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cc(F)cc(Sc2nncs2)c1
InChIInChI=1S/C8H4FN3O2S2/c9-5-1-6(12(13)14)3-7(2-5)16-8-11-10-4-15-8/h1-4H
InChIKeyYLAJHAOGSSGWRJ-UHFFFAOYSA-N
XLogP2.74
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.74
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'}

Analyze 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923378
N-methyl-4-nitro-6-(1,3,4-thiadiazol-2-ylsulfanyl)pyridin-2-amine
CID 114071375
5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole
CID 80747908
5-(3-fluoro-5-nitrophenyl)sulfanyl-2,3-dihydro-1H-indene
CID 80752960
1-cyclopentyl-5-(3-fluoro-5-nitrophenyl)sulfanyltetrazole
CID 80752567
3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786190
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
CID 80549109
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80883642
5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
CID 63802367
2-amino-5-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 60987603

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole (CID 80747907) is 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole is O=[N+]([O-])c1cc(F)cc(Sc2nncs2)c1.
What is the InChIKey of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
The InChIKey is YLAJHAOGSSGWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FN3O2S2/c9-5-1-6(12(13)14)3-7(2-5)16-8-11-10-4-15-8/h1-4H.
What are the key properties of 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole?
2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole has a molecular weight of 257.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 80747907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).