S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate

C12H11BrFN3O2S — CID 139701262

IUPACS-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
SMILESCC(C)CC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Br
InChIInChI=1S/C12H11BrFN3O2S/c1-6(2)3-11(18)20-10-4-7(12(19)16-17-15)9(14)5-8(10)13/h4-6H,3H2,1-2H3
InChIKeyHOFKXKQKRJSSMN-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.70
Rot. Bonds4

About S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate

S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate (PubChem CID 139701262) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate.

Molecular Properties

Compound NameS-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
PubChem CID139701262
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC NameS-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
SMILESCC(C)CC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Br
InChIInChI=1S/C12H11BrFN3O2S/c1-6(2)3-11(18)20-10-4-7(12(19)16-17-15)9(14)5-8(10)13/h4-6H,3H2,1-2H3
InChIKeyHOFKXKQKRJSSMN-UHFFFAOYSA-N
XLogP4.70
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.70
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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Related Compounds

propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701220
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate
CID 139701223
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701257
S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
CID 139701238
S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
CID 139701751
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
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
2,6-dimethylpyridine-3,5-dicarbonyl azide
CID 13287143
2-amino-1-(4-bromo-2-fluoro-5-methylphenyl)propan-1-one
CID 84806363

Frequently Asked Questions

What is the IUPAC name of S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate?
The IUPAC name of S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate (CID 139701262) is S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate.
What is the SMILES notation for S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate?
The canonical SMILES for S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate is CC(C)CC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Br.
What is the InChIKey of S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate?
The InChIKey is HOFKXKQKRJSSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c1-6(2)3-11(18)20-10-4-7(12(19)16-17-15)9(14)5-8(10)13/h4-6H,3H2,1-2H3.
What are the key properties of S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate?
S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate has a molecular weight of 360.21 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate is sourced from PubChem (CID 139701262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).