2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one

C15H14F3NO2S — CID 142817564

IUPAC2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one
SMILESCC(C)C(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C15H14F3NO2S/c1-9(2)14(20)12-5-4-11(21-12)8-22-13-6-3-10(7-19-13)15(16,17)18/h3-7,9H,8H2,1-2H3
InChIKeyAIDYDVPOLXGBCA-UHFFFAOYSA-N
MW329.34 g/mol
LogP4.82
Rot. Bonds5

About 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one

2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one (PubChem CID 142817564) has the molecular formula C15H14F3NO2S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one
PubChem CID142817564
Molecular FormulaC15H14F3NO2S
Molecular Weight329.34 g/mol
Exact Mass329.07
IUPAC Name2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one
SMILESCC(C)C(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1
InChIInChI=1S/C15H14F3NO2S/c1-9(2)14(20)12-5-4-11(21-12)8-22-13-6-3-10(7-19-13)15(16,17)18/h3-7,9H,8H2,1-2H3
InChIKeyAIDYDVPOLXGBCA-UHFFFAOYSA-N
XLogP4.82
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one (CID 142817564) is 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one is CC(C)C(=O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1.
What is the InChIKey of 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one?
The InChIKey is AIDYDVPOLXGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2S/c1-9(2)14(20)12-5-4-11(21-12)8-22-13-6-3-10(7-19-13)15(16,17)18/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one?
2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one has a molecular weight of 329.34 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-yl]propan-1-one is sourced from PubChem (CID 142817564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).