S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate

C14H15ClF2O2S — CID 139701795

IUPACS-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
SMILESCCC(C)(C)CC(=O)Sc1cc(C(=O)Cl)c(F)cc1F
InChIInChI=1S/C14H15ClF2O2S/c1-4-14(2,3)7-12(18)20-11-5-8(13(15)19)9(16)6-10(11)17/h5-6H,4,7H2,1-3H3
InChIKeyHBJXBEVGEGXBCS-UHFFFAOYSA-N
MW320.79 g/mol
LogP4.79
Rot. Bonds5

About S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate

S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate (PubChem CID 139701795) has the molecular formula C14H15ClF2O2S and a molecular weight of 320.79 g/mol. Its IUPAC name is S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate.

Molecular Properties

Compound NameS-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
PubChem CID139701795
Molecular FormulaC14H15ClF2O2S
Molecular Weight320.79 g/mol
Exact Mass320.04
IUPAC NameS-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
SMILESCCC(C)(C)CC(=O)Sc1cc(C(=O)Cl)c(F)cc1F
InChIInChI=1S/C14H15ClF2O2S/c1-4-14(2,3)7-12(18)20-11-5-8(13(15)19)9(16)6-10(11)17/h5-6H,4,7H2,1-3H3
InChIKeyHBJXBEVGEGXBCS-UHFFFAOYSA-N
XLogP4.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 54.79
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'}

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Related Compounds

S-(5-carbonochloridoyl-2,4-difluorophenyl) 4,4-dimethylpentanethioate
CID 139701777
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701808
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid
CID 139701153
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
CID 139701751
S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
CID 139701238
4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride
CID 87623882
ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689331
5-(2,2-dimethylbutylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 103465541
(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate
CID 174820218

Frequently Asked Questions

What is the IUPAC name of S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate?
The IUPAC name of S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate (CID 139701795) is S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate.
What is the SMILES notation for S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate?
The canonical SMILES for S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate is CCC(C)(C)CC(=O)Sc1cc(C(=O)Cl)c(F)cc1F.
What is the InChIKey of S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate?
The InChIKey is HBJXBEVGEGXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2O2S/c1-4-14(2,3)7-12(18)20-11-5-8(13(15)19)9(16)6-10(11)17/h5-6H,4,7H2,1-3H3.
What are the key properties of S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate?
S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate has a molecular weight of 320.79 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate is sourced from PubChem (CID 139701795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).