cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate

C14H17ClFNO2S — CID 57097576

IUPACcyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESNc1cc(SCCC(=O)OC2CCCC2)c(Cl)cc1F
InChIInChI=1S/C14H17ClFNO2S/c15-10-7-11(16)12(17)8-13(10)20-6-5-14(18)19-9-3-1-2-4-9/h7-9H,1-6,17H2
InChIKeyQWBOXQAYNZVTLC-UHFFFAOYSA-N
MW317.81 g/mol
LogP4.03
Rot. Bonds5

About cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate

cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (PubChem CID 57097576) has the molecular formula C14H17ClFNO2S and a molecular weight of 317.81 g/mol. Its IUPAC name is cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namecyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
PubChem CID57097576
Molecular FormulaC14H17ClFNO2S
Molecular Weight317.81 g/mol
Exact Mass317.07
IUPAC Namecyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESNc1cc(SCCC(=O)OC2CCCC2)c(Cl)cc1F
InChIInChI=1S/C14H17ClFNO2S/c15-10-7-11(16)12(17)8-13(10)20-6-5-14(18)19-9-3-1-2-4-9/h7-9H,1-6,17H2
InChIKeyQWBOXQAYNZVTLC-UHFFFAOYSA-N
XLogP4.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (CID 57097576) is cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is Nc1cc(SCCC(=O)OC2CCCC2)c(Cl)cc1F.
What is the InChIKey of cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is QWBOXQAYNZVTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2S/c15-10-7-11(16)12(17)8-13(10)20-6-5-14(18)19-9-3-1-2-4-9/h7-9H,1-6,17H2.
What are the key properties of cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 317.81 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 3-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 57097576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).