2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole

C10H8BrClN2OS2 — CID 47114005

IUPAC2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole
SMILESClc1ccc(OCCSc2nncs2)c(Br)c1
InChIInChI=1S/C10H8BrClN2OS2/c11-8-5-7(12)1-2-9(8)15-3-4-16-10-14-13-6-17-10/h1-2,5-6H,3-4H2
InChIKeyGNPCAJYUWJSSJT-UHFFFAOYSA-N
MW351.68 g/mol
LogP4.13
Rot. Bonds5

About 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole

2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47114005) has the molecular formula C10H8BrClN2OS2 and a molecular weight of 351.68 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole
PubChem CID47114005
Molecular FormulaC10H8BrClN2OS2
Molecular Weight351.68 g/mol
Exact Mass349.89
IUPAC Name2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole
SMILESClc1ccc(OCCSc2nncs2)c(Br)c1
InChIInChI=1S/C10H8BrClN2OS2/c11-8-5-7(12)1-2-9(8)15-3-4-16-10-14-13-6-17-10/h1-2,5-6H,3-4H2
InChIKeyGNPCAJYUWJSSJT-UHFFFAOYSA-N
XLogP4.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.68
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526042
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78807171
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 33294613
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]propane-1,2-diol
CID 79682748
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 55602952
4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18141151
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 60593823
2-[2-(2,4-dichlorophenoxy)ethylsulfanyl]pyridin-3-amine
CID 43300675
4-[2-(2-bromo-4-chlorophenoxy)ethoxy]aniline
CID 43365979
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-5-tert-butyltetrazole
CID 55921635

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole (CID 47114005) is 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole is Clc1ccc(OCCSc2nncs2)c(Br)c1.
What is the InChIKey of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is GNPCAJYUWJSSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2OS2/c11-8-5-7(12)1-2-9(8)15-3-4-16-10-14-13-6-17-10/h1-2,5-6H,3-4H2.
What are the key properties of 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole?
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 351.68 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).