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

C14H15BrClFO2S — CID 139701751

IUPACS-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
SMILESCCCCC(C)C(=O)Sc1cc(C(=O)Cl)c(F)cc1Br
InChIInChI=1S/C14H15BrClFO2S/c1-3-4-5-8(2)14(19)20-12-6-9(13(16)18)11(17)7-10(12)15/h6-8H,3-5H2,1-2H3
InChIKeyHNCUVXLXFFTJSO-UHFFFAOYSA-N
MW381.69 g/mol
LogP5.41
Rot. Bonds6

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

S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate (PubChem CID 139701751) has the molecular formula C14H15BrClFO2S and a molecular weight of 381.69 g/mol. Its IUPAC name is S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate.

Molecular Properties

Compound NameS-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
PubChem CID139701751
Molecular FormulaC14H15BrClFO2S
Molecular Weight381.69 g/mol
Exact Mass379.96
IUPAC NameS-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
SMILESCCCCC(C)C(=O)Sc1cc(C(=O)Cl)c(F)cc1Br
InChIInChI=1S/C14H15BrClFO2S/c1-3-4-5-8(2)14(19)20-12-6-9(13(16)18)11(17)7-10(12)15/h6-8H,3-5H2,1-2H3
InChIKeyHNCUVXLXFFTJSO-UHFFFAOYSA-N
XLogP5.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 55.41
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-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689309
S-(2-bromo-5-carbonazidoyl-4-fluorophenyl) 3-methylbutanethioate
CID 139701262
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one
CID 114246172
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701808
S-[5-[bis(2,3-dimethylpentanoyl)amino]-2-bromo-4-fluorophenyl] 2,3-dimethylpentanethioate
CID 139701626
S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
CID 139701795
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
S-(5-carbonochloridoyl-2,4-difluorophenyl) 4,4-dimethylpentanethioate
CID 139701777
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701257
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323

Frequently Asked Questions

What is the IUPAC name of S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate?
The IUPAC name of S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate (CID 139701751) is S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate.
What is the SMILES notation for S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate?
The canonical SMILES for S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate is CCCCC(C)C(=O)Sc1cc(C(=O)Cl)c(F)cc1Br.
What is the InChIKey of S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate?
The InChIKey is HNCUVXLXFFTJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClFO2S/c1-3-4-5-8(2)14(19)20-12-6-9(13(16)18)11(17)7-10(12)15/h6-8H,3-5H2,1-2H3.
What are the key properties of S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate?
S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate has a molecular weight of 381.69 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate is sourced from PubChem (CID 139701751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).