ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

C14H15ClF2O3S — CID 139689352

IUPACethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(C(=O)Cl)c(F)cc1F)C(C)C
InChIInChI=1S/C14H15ClF2O3S/c1-4-20-14(19)12(7(2)3)21-11-5-8(13(15)18)9(16)6-10(11)17/h5-7,12H,4H2,1-3H3
InChIKeyKXJSJLMYOGYCHA-UHFFFAOYSA-N
MW336.79 g/mol
LogP4.02
Rot. Bonds6

About ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate

ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (PubChem CID 139689352) has the molecular formula C14H15ClF2O3S and a molecular weight of 336.79 g/mol. Its IUPAC name is ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
PubChem CID139689352
Molecular FormulaC14H15ClF2O3S
Molecular Weight336.79 g/mol
Exact Mass336.04
IUPAC Nameethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
SMILESCCOC(=O)C(Sc1cc(C(=O)Cl)c(F)cc1F)C(C)C
InChIInChI=1S/C14H15ClF2O3S/c1-4-20-14(19)12(7(2)3)21-11-5-8(13(15)18)9(16)6-10(11)17/h5-7,12H,4H2,1-3H3
InChIKeyKXJSJLMYOGYCHA-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The IUPAC name of ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate (CID 139689352) is ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The canonical SMILES for ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is CCOC(=O)C(Sc1cc(C(=O)Cl)c(F)cc1F)C(C)C.
What is the InChIKey of ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
The InChIKey is KXJSJLMYOGYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2O3S/c1-4-20-14(19)12(7(2)3)21-11-5-8(13(15)18)9(16)6-10(11)17/h5-7,12H,4H2,1-3H3.
What are the key properties of ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate?
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate has a molecular weight of 336.79 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate is sourced from PubChem (CID 139689352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).