5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

C16H13BrN2OS3 — CID 2091729

IUPAC5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCCOc2cccc(Br)c2)nn1-c1ccccc1
InChIInChI=1S/C16H13BrN2OS3/c17-12-5-4-8-14(11-12)20-9-10-22-15-18-19(16(21)23-15)13-6-2-1-3-7-13/h1-8,11H,9-10H2
InChIKeyGLXLEMQHRQZDKR-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.60
Rot. Bonds6

About 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione

5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 2091729) has the molecular formula C16H13BrN2OS3 and a molecular weight of 425.40 g/mol. Its IUPAC name is 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID2091729
Molecular FormulaC16H13BrN2OS3
Molecular Weight425.40 g/mol
Exact Mass423.94
IUPAC Name5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESS=c1sc(SCCOc2cccc(Br)c2)nn1-c1ccccc1
InChIInChI=1S/C16H13BrN2OS3/c17-12-5-4-8-14(11-12)20-9-10-22-15-18-19(16(21)23-15)13-6-2-1-3-7-13/h1-8,11H,9-10H2
InChIKeyGLXLEMQHRQZDKR-UHFFFAOYSA-N
XLogP5.60
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-methylbutoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 55883184
5-[3-(4-nitrophenoxy)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 60529143
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2525775
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2659155
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27955221
3-phenyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 27715089
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
CID 104588095
3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 60626196
benzyl 2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 84603930
2-[2-(3-bromophenoxy)ethylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 3880310

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 2091729) is 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is S=c1sc(SCCOc2cccc(Br)c2)nn1-c1ccccc1.
What is the InChIKey of 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is GLXLEMQHRQZDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS3/c17-12-5-4-8-14(11-12)20-9-10-22-15-18-19(16(21)23-15)13-6-2-1-3-7-13/h1-8,11H,9-10H2.
What are the key properties of 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 425.40 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromophenoxy)ethylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2091729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).