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

C13H17ClFNO2S — CID 22073075

IUPACbutyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H17ClFNO2S/c1-3-4-5-18-13(17)8(2)19-12-7-11(16)10(15)6-9(12)14/h6-8H,3-5,16H2,1-2H3
InChIKeyROTUKNHHPLCPHL-UHFFFAOYSA-N
MW305.80 g/mol
LogP3.89
Rot. Bonds6

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

butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (PubChem CID 22073075) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namebutyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
PubChem CID22073075
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Namebutyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H17ClFNO2S/c1-3-4-5-18-13(17)8(2)19-12-7-11(16)10(15)6-9(12)14/h6-8H,3-5,16H2,1-2H3
InChIKeyROTUKNHHPLCPHL-UHFFFAOYSA-N
XLogP3.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 53.89
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 butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (CID 22073075) is butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is CCCCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl.
What is the InChIKey of butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is ROTUKNHHPLCPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-3-4-5-18-13(17)8(2)19-12-7-11(16)10(15)6-9(12)14/h6-8H,3-5,16H2,1-2H3.
What are the key properties of butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 305.80 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 22073075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).