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

C10H8FN3O2S2 — CID 107349734

IUPAC5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(SCc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C10H8FN3O2S2/c1-6-12-10(18-13-6)17-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5H2,1H3
InChIKeyYRUHHVWZFRWZMB-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.19
Rot. Bonds4

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

5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole (PubChem CID 107349734) has the molecular formula C10H8FN3O2S2 and a molecular weight of 285.33 g/mol. Its IUPAC name is 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
PubChem CID107349734
Molecular FormulaC10H8FN3O2S2
Molecular Weight285.33 g/mol
Exact Mass285.00
IUPAC Name5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(SCc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C10H8FN3O2S2/c1-6-12-10(18-13-6)17-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5H2,1H3
InChIKeyYRUHHVWZFRWZMB-UHFFFAOYSA-N
XLogP3.19
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.19
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

2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
CID 107352812
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107347812
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 107349702
2-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107349644
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
CID 47096369
6-[(2-fluoro-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 107349608
methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
CID 115461043
2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
CID 107349685
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 159928766
CID 159928766
[4-ethyl-5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 107349621
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene
CID 107349678

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole (CID 107349734) is 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(SCc2cccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is YRUHHVWZFRWZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S2/c1-6-12-10(18-13-6)17-5-7-3-2-4-8(9(7)11)14(15)16/h2-4H,5H2,1H3.
What are the key properties of 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole?
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 285.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 107349734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).