S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate

C12H11Cl2FO2S — CID 139701746

IUPACS-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
SMILESCCC(C)C(=O)Sc1cc(C(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C12H11Cl2FO2S/c1-3-6(2)12(17)18-10-4-7(11(14)16)9(15)5-8(10)13/h4-6H,3H2,1-2H3
InChIKeyWGNSVEKSGWRQAX-UHFFFAOYSA-N
MW309.19 g/mol
LogP4.52
Rot. Bonds4

About S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate

S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate (PubChem CID 139701746) has the molecular formula C12H11Cl2FO2S and a molecular weight of 309.19 g/mol. Its IUPAC name is S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate.

Molecular Properties

Compound NameS-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
PubChem CID139701746
Molecular FormulaC12H11Cl2FO2S
Molecular Weight309.19 g/mol
Exact Mass307.98
IUPAC NameS-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
SMILESCCC(C)C(=O)Sc1cc(C(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C12H11Cl2FO2S/c1-3-6(2)12(17)18-10-4-7(11(14)16)9(15)5-8(10)13/h4-6H,3H2,1-2H3
InChIKeyWGNSVEKSGWRQAX-UHFFFAOYSA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
CID 139701751
ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689331
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate
CID 139701223
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701220
S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
CID 139701795
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
S-(5-carbonochloridoyl-2,4-difluorophenyl) 4,4-dimethylpentanethioate
CID 139701777
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate
CID 11129481

Frequently Asked Questions

What is the IUPAC name of S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate?
The IUPAC name of S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate (CID 139701746) is S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate.
What is the SMILES notation for S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate?
The canonical SMILES for S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate is CCC(C)C(=O)Sc1cc(C(=O)Cl)c(F)cc1Cl.
What is the InChIKey of S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate?
The InChIKey is WGNSVEKSGWRQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FO2S/c1-3-6(2)12(17)18-10-4-7(11(14)16)9(15)5-8(10)13/h4-6H,3H2,1-2H3.
What are the key properties of S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate?
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate has a molecular weight of 309.19 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate is sourced from PubChem (CID 139701746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).