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

C14H19ClFNO2S — CID 22073133

IUPACpentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCCCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C14H19ClFNO2S/c1-3-4-5-6-19-14(18)9(2)20-13-8-12(17)11(16)7-10(13)15/h7-9H,3-6,17H2,1-2H3
InChIKeyPDFPXCBMFUMBDB-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.28
Rot. Bonds7

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

pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (PubChem CID 22073133) has the molecular formula C14H19ClFNO2S and a molecular weight of 319.83 g/mol. Its IUPAC name is pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namepentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
PubChem CID22073133
Molecular FormulaC14H19ClFNO2S
Molecular Weight319.83 g/mol
Exact Mass319.08
IUPAC Namepentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCCCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C14H19ClFNO2S/c1-3-4-5-6-19-14(18)9(2)20-13-8-12(17)11(16)7-10(13)15/h7-9H,3-6,17H2,1-2H3
InChIKeyPDFPXCBMFUMBDB-UHFFFAOYSA-N
XLogP4.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (CID 22073133) is pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is CCCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl.
What is the InChIKey of pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is PDFPXCBMFUMBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2S/c1-3-4-5-6-19-14(18)9(2)20-13-8-12(17)11(16)7-10(13)15/h7-9H,3-6,17H2,1-2H3.
What are the key properties of pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 319.83 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 22073133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).