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

C14H15Cl2FO2S — CID 139701808

IUPACS-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
SMILESCCC(C)CCC(=O)Sc1cc(C(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C14H15Cl2FO2S/c1-3-8(2)4-5-13(18)20-12-6-9(14(16)19)11(17)7-10(12)15/h6-8H,3-5H2,1-2H3
InChIKeyNIFIEOXQJGOXRM-UHFFFAOYSA-N
MW337.24 g/mol
LogP5.30
Rot. Bonds6

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

S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate (PubChem CID 139701808) has the molecular formula C14H15Cl2FO2S and a molecular weight of 337.24 g/mol. Its IUPAC name is S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate.

Molecular Properties

Compound NameS-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
PubChem CID139701808
Molecular FormulaC14H15Cl2FO2S
Molecular Weight337.24 g/mol
Exact Mass336.02
IUPAC NameS-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
SMILESCCC(C)CCC(=O)Sc1cc(C(=O)Cl)c(F)cc1Cl
InChIInChI=1S/C14H15Cl2FO2S/c1-3-8(2)4-5-13(18)20-12-6-9(14(16)19)11(17)7-10(12)15/h6-8H,3-5H2,1-2H3
InChIKeyNIFIEOXQJGOXRM-UHFFFAOYSA-N
XLogP5.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.24
LogP ≤ 55.30
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-carbonazidoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701220
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
S-(5-carbonochloridoyl-2,4-difluorophenyl) 4,4-dimethylpentanethioate
CID 139701777
ethyl 2-(5-carbonochloridoyl-2-chloro-4-fluorophenyl)sulfanylpentanoate
CID 139689331
S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
CID 139701795
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701257
S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
CID 139701751
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
N-(5-bromo-4-methylpentyl)-4-chloro-2,5-difluorobenzamide
CID 106157596

Frequently Asked Questions

What is the IUPAC name of S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate?
The IUPAC name of S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate (CID 139701808) is S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate.
What is the SMILES notation for S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate?
The canonical SMILES for S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate is CCC(C)CCC(=O)Sc1cc(C(=O)Cl)c(F)cc1Cl.
What is the InChIKey of S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate?
The InChIKey is NIFIEOXQJGOXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FO2S/c1-3-8(2)4-5-13(18)20-12-6-9(14(16)19)11(17)7-10(12)15/h6-8H,3-5H2,1-2H3.
What are the key properties of S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate?
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate has a molecular weight of 337.24 g/mol, XLogP of 5.30, 6 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) 4-methylhexanethioate is sourced from PubChem (CID 139701808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).