5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole

C18H20N4OS — CID 2772592

IUPAC5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2SCCOc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H20N4OS/c1-13-4-7-16(8-5-13)22-18(19-20-21-22)24-11-10-23-17-9-6-14(2)15(3)12-17/h4-9,12H,10-11H2,1-3H3
InChIKeySSBMXZRJCLERIB-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.76
Rot. Bonds6

About 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole

5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole (PubChem CID 2772592) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
PubChem CID2772592
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole
SMILESCc1ccc(-n2nnnc2SCCOc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H20N4OS/c1-13-4-7-16(8-5-13)22-18(19-20-21-22)24-11-10-23-17-9-6-14(2)15(3)12-17/h4-9,12H,10-11H2,1-3H3
InChIKeySSBMXZRJCLERIB-UHFFFAOYSA-N
XLogP3.76
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The IUPAC name of 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole (CID 2772592) is 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole.
What is the SMILES notation for 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The canonical SMILES for 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole is Cc1ccc(-n2nnnc2SCCOc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
The InChIKey is SSBMXZRJCLERIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-13-4-7-16(8-5-13)22-18(19-20-21-22)24-11-10-23-17-9-6-14(2)15(3)12-17/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole?
5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole has a molecular weight of 340.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-1-(4-methylphenyl)tetrazole is sourced from PubChem (CID 2772592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).