2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole

C13H16N2O2S2 — CID 47096285

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCCOc1ccc(OCCSc2nnc(C)s2)cc1
InChIInChI=1S/C13H16N2O2S2/c1-3-16-11-4-6-12(7-5-11)17-8-9-18-13-15-14-10(2)19-13/h4-7H,3,8-9H2,1-2H3
InChIKeySZGOHRQDXOPSMC-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.42
Rot. Bonds7

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 47096285) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID47096285
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCCOc1ccc(OCCSc2nnc(C)s2)cc1
InChIInChI=1S/C13H16N2O2S2/c1-3-16-11-4-6-12(7-5-11)17-8-9-18-13-15-14-10(2)19-13/h4-7H,3,8-9H2,1-2H3
InChIKeySZGOHRQDXOPSMC-UHFFFAOYSA-N
XLogP3.42
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 3321673
1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 51889233
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-propoxyphenyl)ethanamine
CID 64650253
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(4-phenoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3944918
4-[2-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418416
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3-thiazol-2-amine
CID 43249992
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3985934
2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine
CID 115383238
N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 61386393
5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 24501218
N-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 2659144
1-(4-tert-butylphenoxy)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 110879373

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 47096285) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole is CCOc1ccc(OCCSc2nnc(C)s2)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is SZGOHRQDXOPSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-3-16-11-4-6-12(7-5-11)17-8-9-18-13-15-14-10(2)19-13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 296.42 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 47096285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).