S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate

C16H9F5N4OS — CID 2745011

IUPACS-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate
SMILESO=C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)Sc1ccc(F)cc1F
InChIInChI=1S/C16H9F5N4OS/c17-11-5-6-13(12(18)7-11)27-14(26)8-25-23-15(22-24-25)9-1-3-10(4-2-9)16(19,20)21/h1-7H,8H2
InChIKeyAMLKPCXRPCGFDI-UHFFFAOYSA-N
MW400.33 g/mol
LogP3.96
Rot. Bonds4

About S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate

S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate (PubChem CID 2745011) has the molecular formula C16H9F5N4OS and a molecular weight of 400.33 g/mol. Its IUPAC name is S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate.

Molecular Properties

Compound NameS-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate
PubChem CID2745011
Molecular FormulaC16H9F5N4OS
Molecular Weight400.33 g/mol
Exact Mass400.04
IUPAC NameS-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate
SMILESO=C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)Sc1ccc(F)cc1F
InChIInChI=1S/C16H9F5N4OS/c17-11-5-6-13(12(18)7-11)27-14(26)8-25-23-15(22-24-25)9-1-3-10(4-2-9)16(19,20)21/h1-7H,8H2
InChIKeyAMLKPCXRPCGFDI-UHFFFAOYSA-N
XLogP3.96
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylbenzyl)-5-[4-(methylthio)phenyl]-2H-tetrazole
CID 892736
[3-[2-[(2,6-Difluorophenyl)methyl]tetrazol-5-yl]phenyl]-pentafluoro-lambda6-sulfane
CID 175884565
2-[(4-Methylsulfanylphenyl)methyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
CID 2569229
5-[4-(methylsulfanyl)phenyl]-2-[3-(trifluoromethyl)benzyl]-2H-tetraazole
CID 4350267
5-(4-Fluorophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole
CID 7713366
5-(3-Fluorophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole
CID 9405936
5-(4-Fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]tetrazole
CID 27268965
2-[3-(Benzenesulfonyl)propyl]-5-(3-fluorophenyl)tetrazole
CID 47051251
2-[3-(4-Fluorophenyl)sulfonylpropyl]-5-phenyltetrazole
CID 47077518
2-[3-(4-Fluorophenyl)sulfonylpropyl]-5-[3-(trifluoromethyl)phenyl]tetrazole
CID 47500778
2-[[4-(Difluoromethylsulfanyl)phenyl]methyl]-5-phenyltetrazole
CID 52801178
5-(3-Fluorophenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]tetrazole
CID 112769922

Frequently Asked Questions

What is the IUPAC name of S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate?
The IUPAC name of S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate (CID 2745011) is S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate.
What is the SMILES notation for S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate?
The canonical SMILES for S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate is O=C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)Sc1ccc(F)cc1F.
What is the InChIKey of S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate?
The InChIKey is AMLKPCXRPCGFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N4OS/c17-11-5-6-13(12(18)7-11)27-14(26)8-25-23-15(22-24-25)9-1-3-10(4-2-9)16(19,20)21/h1-7H,8H2.
What are the key properties of S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate?
S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate has a molecular weight of 400.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4-difluorophenyl) 2-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanethioate is sourced from PubChem (CID 2745011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).