ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

C15H17F3N3O2PS — CID 142164815

IUPACethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC.O=C(CSc1nccc(-c2ccccn2)n1)OC(P)C(F)(F)F
InChIInChI=1S/C13H11F3N3O2PS.C2H6/c14-13(15,16)11(22)21-10(20)7-23-12-18-6-4-9(19-12)8-3-1-2-5-17-8;1-2/h1-6,11H,7,22H2;1-2H3
InChIKeyVDNBAOYLPBEDOQ-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.96
Rot. Bonds5

About ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate

ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (PubChem CID 142164815) has the molecular formula C15H17F3N3O2PS and a molecular weight of 391.36 g/mol. Its IUPAC name is ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
PubChem CID142164815
Molecular FormulaC15H17F3N3O2PS
Molecular Weight391.36 g/mol
Exact Mass391.07
IUPAC Nameethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
SMILESCC.O=C(CSc1nccc(-c2ccccn2)n1)OC(P)C(F)(F)F
InChIInChI=1S/C13H11F3N3O2PS.C2H6/c14-13(15,16)11(22)21-10(20)7-23-12-18-6-4-9(19-12)8-3-1-2-5-17-8;1-2/h1-6,11H,7,22H2;1-2H3
InChIKeyVDNBAOYLPBEDOQ-UHFFFAOYSA-N
XLogP3.96
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate (CID 142164815) is ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is CC.O=C(CSc1nccc(-c2ccccn2)n1)OC(P)C(F)(F)F.
What is the InChIKey of ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is VDNBAOYLPBEDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N3O2PS.C2H6/c14-13(15,16)11(22)21-10(20)7-23-12-18-6-4-9(19-12)8-3-1-2-5-17-8;1-2/h1-6,11H,7,22H2;1-2H3.
What are the key properties of ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate?
ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 391.36 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2,2,2-trifluoro-1-phosphanylethyl) 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 142164815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).