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

C12H15ClFNO2S — CID 22073138

IUPACbutyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2S/c1-2-3-4-17-12(16)7-18-11-6-10(15)9(14)5-8(11)13/h5-6H,2-4,7,15H2,1H3
InChIKeyWVRBVAWAFWPAFQ-UHFFFAOYSA-N
MW291.77 g/mol
LogP3.50
Rot. Bonds6

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

butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate (PubChem CID 22073138) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
PubChem CID22073138
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Namebutyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
SMILESCCCCOC(=O)CSc1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H15ClFNO2S/c1-2-3-4-17-12(16)7-18-11-6-10(15)9(14)5-8(11)13/h5-6H,2-4,7,15H2,1H3
InChIKeyWVRBVAWAFWPAFQ-UHFFFAOYSA-N
XLogP3.50
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 53.50
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)sulfanylacetate?
The IUPAC name of butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate (CID 22073138) is butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The canonical SMILES for butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate is CCCCOC(=O)CSc1cc(N)c(F)cc1Cl.
What is the InChIKey of butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
The InChIKey is WVRBVAWAFWPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c1-2-3-4-17-12(16)7-18-11-6-10(15)9(14)5-8(11)13/h5-6H,2-4,7,15H2,1H3.
What are the key properties of butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate?
butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate has a molecular weight of 291.77 g/mol, XLogP of 3.50, 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)sulfanylacetate is sourced from PubChem (CID 22073138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).