S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate

C9H5ClFN3O2S — CID 11129481

IUPACS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate
SMILESCC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl
InChIInChI=1S/C9H5ClFN3O2S/c1-4(15)17-8-2-5(9(16)13-14-12)7(11)3-6(8)10/h2-3H,1H3
InChIKeyVZFSCUKMNRAKJX-UHFFFAOYSA-N
MW273.68 g/mol
LogP3.57
Rot. Bonds2

About S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate

S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate (PubChem CID 11129481) has the molecular formula C9H5ClFN3O2S and a molecular weight of 273.68 g/mol. Its IUPAC name is S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate.

Molecular Properties

Compound NameS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate
PubChem CID11129481
Molecular FormulaC9H5ClFN3O2S
Molecular Weight273.68 g/mol
Exact Mass272.98
IUPAC NameS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate
SMILESCC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl
InChIInChI=1S/C9H5ClFN3O2S/c1-4(15)17-8-2-5(9(16)13-14-12)7(11)3-6(8)10/h2-3H,1H3
InChIKeyVZFSCUKMNRAKJX-UHFFFAOYSA-N
XLogP3.57
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 53.57
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

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-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701220
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
ethyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689416
butyl 2-(5-carbonazidoyl-2-chloro-4-fluorophenyl)sulfanylacetate
CID 139689571
S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
CID 139701238
S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
CID 139701262
2,3,4,5-tetrafluorobenzoyl azide
CID 56933865
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
CID 11107715

Frequently Asked Questions

What is the IUPAC name of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate?
The IUPAC name of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate (CID 11129481) is S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate.
What is the SMILES notation for S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate?
The canonical SMILES for S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate is CC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl.
What is the InChIKey of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate?
The InChIKey is VZFSCUKMNRAKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O2S/c1-4(15)17-8-2-5(9(16)13-14-12)7(11)3-6(8)10/h2-3H,1H3.
What are the key properties of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate?
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate has a molecular weight of 273.68 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate is sourced from PubChem (CID 11129481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).