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

C14H17ClFNO2S — CID 22073145

IUPACcyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCC(Sc1cc(N)c(F)cc1Cl)C(=O)OC1CCCC1
InChIInChI=1S/C14H17ClFNO2S/c1-8(14(18)19-9-4-2-3-5-9)20-13-7-12(17)11(16)6-10(13)15/h6-9H,2-5,17H2,1H3
InChIKeyPUVXTEVIXHITJW-UHFFFAOYSA-N
MW317.81 g/mol
LogP4.03
Rot. Bonds4

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

cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (PubChem CID 22073145) has the molecular formula C14H17ClFNO2S and a molecular weight of 317.81 g/mol. Its IUPAC name is cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namecyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
PubChem CID22073145
Molecular FormulaC14H17ClFNO2S
Molecular Weight317.81 g/mol
Exact Mass317.07
IUPAC Namecyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCC(Sc1cc(N)c(F)cc1Cl)C(=O)OC1CCCC1
InChIInChI=1S/C14H17ClFNO2S/c1-8(14(18)19-9-4-2-3-5-9)20-13-7-12(17)11(16)6-10(13)15/h6-9H,2-5,17H2,1H3
InChIKeyPUVXTEVIXHITJW-UHFFFAOYSA-N
XLogP4.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 54.03
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
[(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]sulfanylpropanoate
CID 18328251
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
Cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 22073017

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (CID 22073145) is cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is CC(Sc1cc(N)c(F)cc1Cl)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is PUVXTEVIXHITJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2S/c1-8(14(18)19-9-4-2-3-5-9)20-13-7-12(17)11(16)6-10(13)15/h6-9H,2-5,17H2,1H3.
What are the key properties of cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
cyclopentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 317.81 g/mol, XLogP of 4.03, 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)sulfanylpropanoate is sourced from PubChem (CID 22073145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).