1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole

C17H17FN4S2 — CID 7532915

IUPAC1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCCSc1ccccc1F
InChIInChI=1S/C17H17FN4S2/c1-12-6-5-7-13(2)16(12)22-17(19-20-21-22)24-11-10-23-15-9-4-3-8-14(15)18/h3-9H,10-11H2,1-2H3
InChIKeyWEDCFISULMADGK-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.30
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole

1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole (PubChem CID 7532915) has the molecular formula C17H17FN4S2 and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
PubChem CID7532915
Molecular FormulaC17H17FN4S2
Molecular Weight360.48 g/mol
Exact Mass360.09
IUPAC Name1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
SMILESCc1cccc(C)c1-n1nnnc1SCCSc1ccccc1F
InChIInChI=1S/C17H17FN4S2/c1-12-6-5-7-13(2)16(12)22-17(19-20-21-22)24-11-10-23-15-9-4-3-8-14(15)18/h3-9H,10-11H2,1-2H3
InChIKeyWEDCFISULMADGK-UHFFFAOYSA-N
XLogP4.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.30
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-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
CID 78814972
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
CID 7660845
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
CID 110878049
1-(2,6-dimethylphenyl)-5-methylsulfanyltetrazole
CID 576491
N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide
CID 7532167
1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
CID 47110053
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate
CID 7660949
5-(3-chloroprop-2-enylsulfanyl)-1-(2,6-dimethylphenyl)tetrazole
CID 78797821
1-(2,5-difluorophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17424140
N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8916913
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole (CID 7532915) is 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole is Cc1cccc(C)c1-n1nnnc1SCCSc1ccccc1F.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole?
The InChIKey is WEDCFISULMADGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S2/c1-12-6-5-7-13(2)16(12)22-17(19-20-21-22)24-11-10-23-15-9-4-3-8-14(15)18/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole?
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole has a molecular weight of 360.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole is sourced from PubChem (CID 7532915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).