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

C11H12F3NO2S — CID 66113291

IUPACmethyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cccc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3NO2S/c1-7(6-10(16)17-2)18-9-5-3-4-8(15-9)11(12,13)14/h3-5,7H,6H2,1-2H3
InChIKeyIQOFEBSQVDNDSV-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.14
Rot. Bonds4

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

methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate (PubChem CID 66113291) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
PubChem CID66113291
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Namemethyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cccc(C(F)(F)F)n1
InChIInChI=1S/C11H12F3NO2S/c1-7(6-10(16)17-2)18-9-5-3-4-8(15-9)11(12,13)14/h3-5,7H,6H2,1-2H3
InChIKeyIQOFEBSQVDNDSV-UHFFFAOYSA-N
XLogP3.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.14
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]butanoate?
The IUPAC name of methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate (CID 66113291) is methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The canonical SMILES for methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate is COC(=O)CC(C)Sc1cccc(C(F)(F)F)n1.
What is the InChIKey of methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The InChIKey is IQOFEBSQVDNDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-7(6-10(16)17-2)18-9-5-3-4-8(15-9)11(12,13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate has a molecular weight of 279.28 g/mol, XLogP of 3.14, 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]butanoate is sourced from PubChem (CID 66113291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).