methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate

C10H10F3NO2S — CID 118432473

IUPACmethyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cccc(C(F)(F)F)n1
InChIInChI=1S/C10H10F3NO2S/c1-16-9(15)5-6-17-8-4-2-3-7(14-8)10(11,12)13/h2-4H,5-6H2,1H3
InChIKeyZLAKDZHFBVAGCR-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.76
Rot. Bonds4

About methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate

methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 118432473) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID118432473
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Namemethyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1cccc(C(F)(F)F)n1
InChIInChI=1S/C10H10F3NO2S/c1-16-9(15)5-6-17-8-4-2-3-7(14-8)10(11,12)13/h2-4H,5-6H2,1H3
InChIKeyZLAKDZHFBVAGCR-UHFFFAOYSA-N
XLogP2.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (CID 118432473) is methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is COC(=O)CCSc1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is ZLAKDZHFBVAGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c1-16-9(15)5-6-17-8-4-2-3-7(14-8)10(11,12)13/h2-4H,5-6H2,1H3.
What are the key properties of methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 265.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 118432473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).