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

C10H11ClFNO2S — CID 22073028

IUPACmethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2S/c1-5(10(14)15-2)16-9-4-8(13)7(12)3-6(9)11/h3-5H,13H2,1-2H3
InChIKeyVNMQJPLWAFNEPB-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.71
Rot. Bonds3

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

methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (PubChem CID 22073028) has the molecular formula C10H11ClFNO2S and a molecular weight of 263.72 g/mol. Its IUPAC name is methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
PubChem CID22073028
Molecular FormulaC10H11ClFNO2S
Molecular Weight263.72 g/mol
Exact Mass263.02
IUPAC Namemethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C10H11ClFNO2S/c1-5(10(14)15-2)16-9-4-8(13)7(12)3-6(9)11/h3-5H,13H2,1-2H3
InChIKeyVNMQJPLWAFNEPB-UHFFFAOYSA-N
XLogP2.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.71
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 methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate (CID 22073028) is methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is COC(=O)C(C)Sc1cc(N)c(F)cc1Cl.
What is the InChIKey of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
The InChIKey is VNMQJPLWAFNEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2S/c1-5(10(14)15-2)16-9-4-8(13)7(12)3-6(9)11/h3-5H,13H2,1-2H3.
What are the key properties of methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate?
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate has a molecular weight of 263.72 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 22073028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).