methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate

C13H13BrClFO3S — CID 139689309

IUPACmethyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCOC(=O)C(Sc1cc(C(=O)Cl)c(F)cc1Br)C(C)C
InChIInChI=1S/C13H13BrClFO3S/c1-6(2)11(13(18)19-3)20-10-4-7(12(15)17)9(16)5-8(10)14/h4-6,11H,1-3H3
InChIKeyWIPINXSADZBVSI-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.26
Rot. Bonds5

About methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate

methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689309) has the molecular formula C13H13BrClFO3S and a molecular weight of 383.67 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689309
Molecular FormulaC13H13BrClFO3S
Molecular Weight383.67 g/mol
Exact Mass381.94
IUPAC Namemethyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate
SMILESCOC(=O)C(Sc1cc(C(=O)Cl)c(F)cc1Br)C(C)C
InChIInChI=1S/C13H13BrClFO3S/c1-6(2)11(13(18)19-3)20-10-4-7(12(15)17)9(16)5-8(10)14/h4-6,11H,1-3H3
InChIKeyWIPINXSADZBVSI-UHFFFAOYSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689898
propan-2-yl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689814
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139690331
tert-butyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanyl-3-methylbutanoate
CID 139689749
S-(2-bromo-5-carbonochloridoyl-4-fluorophenyl) 2-methylhexanethioate
CID 139701751
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
methyl 2-[5-(butanoylamino)-2-chloro-4-fluorophenyl]sulfanyl-3-methylbutanoate
CID 139689805
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
CID 158306451
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689203

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate (CID 139689309) is methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate is COC(=O)C(Sc1cc(C(=O)Cl)c(F)cc1Br)C(C)C.
What is the InChIKey of methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is WIPINXSADZBVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClFO3S/c1-6(2)11(13(18)19-3)20-10-4-7(12(15)17)9(16)5-8(10)14/h4-6,11H,1-3H3.
What are the key properties of methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate?
methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 383.67 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).