S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate

C13H13ClFN3O2S — CID 139701223

IUPACS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate
SMILESCC(C)C(C)C(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O2S/c1-6(2)7(3)13(20)21-11-4-8(12(19)17-18-16)10(15)5-9(11)14/h4-7H,1-3H3
InChIKeyPWJAKLDKEOMRDA-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.84
Rot. Bonds4

About S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate

S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate (PubChem CID 139701223) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate.

Molecular Properties

Compound NameS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate
PubChem CID139701223
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC NameS-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate
SMILESCC(C)C(C)C(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O2S/c1-6(2)7(3)13(20)21-11-4-8(12(19)17-18-16)10(15)5-9(11)14/h4-7H,1-3H3
InChIKeyPWJAKLDKEOMRDA-UHFFFAOYSA-N
XLogP4.84
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.84
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) ethanethioate
CID 11129481
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701257
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701220
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
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
CID 139701238
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
2,3,4,5-tetrafluorobenzoyl azide
CID 56933865
4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid
CID 139689216

Frequently Asked Questions

What is the IUPAC name of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate?
The IUPAC name of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate (CID 139701223) is S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate.
What is the SMILES notation for S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate?
The canonical SMILES for S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate is CC(C)C(C)C(=O)Sc1cc(C(=O)N=[N+]=[N-])c(F)cc1Cl.
What is the InChIKey of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate?
The InChIKey is PWJAKLDKEOMRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c1-6(2)7(3)13(20)21-11-4-8(12(19)17-18-16)10(15)5-9(11)14/h4-7H,1-3H3.
What are the key properties of S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate?
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate has a molecular weight of 329.78 g/mol, XLogP of 4.84, 4 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) 2,3-dimethylbutanethioate is sourced from PubChem (CID 139701223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).