cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate

C13H15ClFNO2S — CID 22073017

IUPACcyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESNc1cc(SCC(=O)OC2CCCC2)c(Cl)cc1F
InChIInChI=1S/C13H15ClFNO2S/c14-9-5-10(15)11(16)6-12(9)19-7-13(17)18-8-3-1-2-4-8/h5-6,8H,1-4,7,16H2
InChIKeyXSCUYMFZUKDXDT-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.64
Rot. Bonds4

About cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate

cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate (PubChem CID 22073017) has the molecular formula C13H15ClFNO2S and a molecular weight of 303.79 g/mol. Its IUPAC name is cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namecyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
PubChem CID22073017
Molecular FormulaC13H15ClFNO2S
Molecular Weight303.79 g/mol
Exact Mass303.05
IUPAC Namecyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESNc1cc(SCC(=O)OC2CCCC2)c(Cl)cc1F
InChIInChI=1S/C13H15ClFNO2S/c14-9-5-10(15)11(16)6-12(9)19-7-13(17)18-8-3-1-2-4-8/h5-6,8H,1-4,7,16H2
InChIKeyXSCUYMFZUKDXDT-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, [(5-amino-2-chloro-4-fluorophenyl)thio]-, methyl ester
CID 11021285
Methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 11833195
[(5-Amino-2-chloro-4-fluorophenyl)sulfanyl]acetic acid
CID 13563756
Methyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylpropanoate
CID 14254335
Ethyl 2-(2-chloro-4-fluoro-5-hydrazinylphenyl)sulfanylacetate
CID 14461350
Cyclopentyl 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 14601137
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 15136932
Ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylacetate
CID 15136955
Methyl 2-[2-chloro-5-(1-chloroethylideneamino)-4-fluorophenyl]sulfanylacetate
CID 18328260
Propan-2-yl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 19047152
(4-Acetyloxyoxolan-3-yl) 2-(2-chloro-4-fluoro-5-isothiocyanatophenyl)sulfanylacetate
CID 21458570
Ethyl 2-(2-chloro-4-fluoro-5-isocyanatophenyl)sulfanylpropanoate
CID 21804312

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The IUPAC name of cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate (CID 22073017) is cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The canonical SMILES for cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate is Nc1cc(SCC(=O)OC2CCCC2)c(Cl)cc1F.
What is the InChIKey of cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The InChIKey is XSCUYMFZUKDXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2S/c14-9-5-10(15)11(16)6-12(9)19-7-13(17)18-8-3-1-2-4-8/h5-6,8H,1-4,7,16H2.
What are the key properties of cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate has a molecular weight of 303.79 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 22073017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).