S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate

C14H15F2N3O2S — CID 139701238

IUPACS-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
SMILESCCCC(C)(C)C(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1F
InChIInChI=1S/C14H15F2N3O2S/c1-4-5-14(2,3)13(21)22-11-6-8(12(20)18-19-17)9(15)7-10(11)16/h6-7H,4-5H2,1-3H3
InChIKeyMLILUOBALHATFX-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.86
Rot. Bonds5

About S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate

S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate (PubChem CID 139701238) has the molecular formula C14H15F2N3O2S and a molecular weight of 327.36 g/mol. Its IUPAC name is S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate.

Molecular Properties

Compound NameS-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
PubChem CID139701238
Molecular FormulaC14H15F2N3O2S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC NameS-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
SMILESCCCC(C)(C)C(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1F
InChIInChI=1S/C14H15F2N3O2S/c1-4-5-14(2,3)13(21)22-11-6-8(12(20)18-19-17)9(15)7-10(11)16/h6-7H,4-5H2,1-3H3
InChIKeyMLILUOBALHATFX-UHFFFAOYSA-N
XLogP4.86
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate with MolForge

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

Launch Full Analysis

Related Compounds

5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid
CID 139701153
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701257
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
CID 139701262
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701220
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate
CID 139701223
ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689416
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571
2,3,4,5-tetrafluorobenzoyl azide
CID 56933865
S-(5-carbonochloridoyl-2,4-difluorophenyl) 4,4-dimethylpentanethioate
CID 139701777
S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
CID 139701795
(Z)-3-azido-4-(2,4,5-trifluorophenyl)but-3-en-2-one
CID 170225134

Frequently Asked Questions

What is the IUPAC name of S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate?
The IUPAC name of S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate (CID 139701238) is S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate.
What is the SMILES notation for S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate?
The canonical SMILES for S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate is CCCC(C)(C)C(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1F.
What is the InChIKey of S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate?
The InChIKey is MLILUOBALHATFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2S/c1-4-5-14(2,3)13(21)22-11-6-8(12(20)18-19-17)9(15)7-10(11)16/h6-7H,4-5H2,1-3H3.
What are the key properties of S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate?
S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate has a molecular weight of 327.36 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate is sourced from PubChem (CID 139701238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).