methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate

C10H10F3NO2S — CID 43617919

IUPACmethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2S/c1-16-9(15)5-17-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,5,14H2,1H3
InChIKeyYMQLIMAORYJQLK-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate

methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 43617919) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID43617919
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Namemethyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO2S/c1-16-9(15)5-17-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,5,14H2,1H3
InChIKeyYMQLIMAORYJQLK-UHFFFAOYSA-N
XLogP2.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.55
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-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate (CID 43617919) is methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate is COC(=O)CSc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is YMQLIMAORYJQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c1-16-9(15)5-17-6-2-3-8(14)7(4-6)10(11,12)13/h2-4H,5,14H2,1H3.
What are the key properties of methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate?
methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 265.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-3-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 43617919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).