2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate

C18H18N4O2S — CID 7660949

IUPAC2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate
SMILESCc1cccc(C)c1-n1nnnc1SCCOC(=O)c1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-13-7-6-8-14(2)16(13)22-18(19-20-21-22)25-12-11-24-17(23)15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3
InChIKeyYDIYTRFDQUHPEC-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.23
Rot. Bonds6

About 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate (PubChem CID 7660949) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate
PubChem CID7660949
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate
SMILESCc1cccc(C)c1-n1nnnc1SCCOC(=O)c1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-13-7-6-8-14(2)16(13)22-18(19-20-21-22)25-12-11-24-17(23)15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3
InChIKeyYDIYTRFDQUHPEC-UHFFFAOYSA-N
XLogP3.23
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-ol
CID 110878049
5-butylsulfanyl-1-(2,6-dimethylphenyl)tetrazole
CID 78814972
1-(2,6-dimethylphenyl)-5-[2-(3-ethylphenoxy)ethylsulfanyl]tetrazole
CID 112771287
ethyl (4S)-6-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7532819
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
CID 7532915
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
CID 7660845
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 7660881
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl benzoate
CID 7427132
1-(3,4-dihydroxyphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532480
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl benzoate
CID 7690455
N-[4-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 51184705

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate (CID 7660949) is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate is Cc1cccc(C)c1-n1nnnc1SCCOC(=O)c1ccccc1.
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate?
The InChIKey is YDIYTRFDQUHPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-7-6-8-14(2)16(13)22-18(19-20-21-22)25-12-11-24-17(23)15-9-4-3-5-10-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate?
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate has a molecular weight of 354.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethyl benzoate is sourced from PubChem (CID 7660949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).