2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole

C9H6BrFN2S2 — CID 60593823

IUPAC2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(Br)cc1CSc1nncs1
InChIInChI=1S/C9H6BrFN2S2/c10-7-1-2-8(11)6(3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2
InChIKeyXEOKBKXMOXIZNE-UHFFFAOYSA-N
MW305.20 g/mol
LogP3.73
Rot. Bonds3

About 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole

2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 60593823) has the molecular formula C9H6BrFN2S2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID60593823
Molecular FormulaC9H6BrFN2S2
Molecular Weight305.20 g/mol
Exact Mass303.91
IUPAC Name2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESFc1ccc(Br)cc1CSc1nncs1
InChIInChI=1S/C9H6BrFN2S2/c10-7-1-2-8(11)6(3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2
InChIKeyXEOKBKXMOXIZNE-UHFFFAOYSA-N
XLogP3.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-bromo-1H-benzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 75505512
2-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 47096414
2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
CID 107349773
1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413969
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
CID 60593655
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]pyridine-2-carboxylic acid
CID 79554451
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60593744
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303307
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 75480027

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 60593823) is 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is Fc1ccc(Br)cc1CSc1nncs1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is XEOKBKXMOXIZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2S2/c10-7-1-2-8(11)6(3-7)4-14-9-13-12-5-15-9/h1-3,5H,4H2.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole?
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 305.20 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 60593823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).