2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

C12H14N2OS3 — CID 47095941

IUPAC2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCCOc2ccccc2C)s1
InChIInChI=1S/C12H14N2OS3/c1-9-5-3-4-6-10(9)15-7-8-17-12-14-13-11(16-2)18-12/h3-6H,7-8H2,1-2H3
InChIKeyVFWOTYCVMGDIMX-UHFFFAOYSA-N
MW298.46 g/mol
LogP3.74
Rot. Bonds6

About 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 47095941) has the molecular formula C12H14N2OS3 and a molecular weight of 298.46 g/mol. Its IUPAC name is 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID47095941
Molecular FormulaC12H14N2OS3
Molecular Weight298.46 g/mol
Exact Mass298.03
IUPAC Name2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCCOc2ccccc2C)s1
InChIInChI=1S/C12H14N2OS3/c1-9-5-3-4-6-10(9)15-7-8-17-12-14-13-11(16-2)18-12/h3-6H,7-8H2,1-2H3
InChIKeyVFWOTYCVMGDIMX-UHFFFAOYSA-N
XLogP3.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.74
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

4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218704
2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 112776296
2-[4-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]phenyl]ethanamine
CID 115383238
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
5-[2-(2-fluorophenoxy)ethylsulfanyl]-N-(2-fluorophenyl)-1,3,4-thiadiazol-2-amine
CID 3878647
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
CID 60877518
3-[2-(2-methylphenoxy)ethylsulfanyl]phenol
CID 104590716
1-(2,4-dimethylphenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]tetrazole
CID 112776173
5-[2-(2-methylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 52888312
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
5-[2-(3-methylphenoxy)ethylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7753952
5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 60605128

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 47095941) is 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(SCCOc2ccccc2C)s1.
What is the InChIKey of 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is VFWOTYCVMGDIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS3/c1-9-5-3-4-6-10(9)15-7-8-17-12-14-13-11(16-2)18-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 298.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenoxy)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 47095941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).