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'}

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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).