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

C14H15ClFN3O2S — CID 139701220

IUPACS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
SMILESCCC(C)CCC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl
InChIInChI=1S/C14H15ClFN3O2S/c1-3-8(2)4-5-13(20)22-12-6-9(14(21)18-19-17)11(16)7-10(12)15/h6-8H,3-5H2,1-2H3
InChIKeySMXDQIYLEXOILH-UHFFFAOYSA-N
MW343.81 g/mol
LogP5.37
Rot. Bonds6

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

S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate (PubChem CID 139701220) has the molecular formula C14H15ClFN3O2S and a molecular weight of 343.81 g/mol. Its IUPAC name is S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate.

Molecular Properties

Compound NameS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
PubChem CID139701220
Molecular FormulaC14H15ClFN3O2S
Molecular Weight343.81 g/mol
Exact Mass343.06
IUPAC NameS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
SMILESCCC(C)CCC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl
InChIInChI=1S/C14H15ClFN3O2S/c1-3-8(2)4-5-13(20)22-12-6-9(14(21)18-19-17)11(16)7-10(12)15/h6-8H,3-5H2,1-2H3
InChIKeySMXDQIYLEXOILH-UHFFFAOYSA-N
XLogP5.37
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.81
LogP ≤ 55.37
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-methylbutanethioate
CID 139701257
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701808
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate
CID 11129481
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
S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
CID 139701262
S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
CID 139701238
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
2,3,4,5-tetrafluorobenzoyl azide
CID 56933865

Frequently Asked Questions

What is the IUPAC name of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate?
The IUPAC name of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate (CID 139701220) is S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate.
What is the SMILES notation for S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate?
The canonical SMILES for S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate is CCC(C)CCC(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl.
What is the InChIKey of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate?
The InChIKey is SMXDQIYLEXOILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2S/c1-3-8(2)4-5-13(20)22-12-6-9(14(21)18-19-17)11(16)7-10(12)15/h6-8H,3-5H2,1-2H3.
What are the key properties of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate?
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate has a molecular weight of 343.81 g/mol, XLogP of 5.37, 6 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) 4-methylhexanethioate is sourced from PubChem (CID 139701220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).