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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).