methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate

C11H9ClFNO2S2 — CID 14254335

IUPACmethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C11H9ClFNO2S2/c1-6(11(15)16-2)18-10-4-9(14-5-17)8(13)3-7(10)12/h3-4,6H,1-2H3
InChIKeyZYEHJDGZFKFZFX-UHFFFAOYSA-N
MW305.78 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate

methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate (PubChem CID 14254335) has the molecular formula C11H9ClFNO2S2 and a molecular weight of 305.78 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
PubChem CID14254335
Molecular FormulaC11H9ClFNO2S2
Molecular Weight305.78 g/mol
Exact Mass304.97
IUPAC Namemethyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(N=C=S)c(F)cc1Cl
InChIInChI=1S/C11H9ClFNO2S2/c1-6(11(15)16-2)18-10-4-9(14-5-17)8(13)3-7(10)12/h3-4,6H,1-2H3
InChIKeyZYEHJDGZFKFZFX-UHFFFAOYSA-N
XLogP3.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate (CID 14254335) is methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate is COC(=O)C(C)Sc1cc(N=C=S)c(F)cc1Cl.
What is the InChIKey of methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate?
The InChIKey is ZYEHJDGZFKFZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2S2/c1-6(11(15)16-2)18-10-4-9(14-5-17)8(13)3-7(10)12/h3-4,6H,1-2H3.
What are the key properties of methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate?
methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate has a molecular weight of 305.78 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate is sourced from PubChem (CID 14254335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).