propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate

C12H19F3O4S — CID 18434482

IUPACpropyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
SMILESCCCOC(=O)CSCC(C(=O)OCCC)C(F)(F)F
InChIInChI=1S/C12H19F3O4S/c1-3-5-18-10(16)8-20-7-9(12(13,14)15)11(17)19-6-4-2/h9H,3-8H2,1-2H3
InChIKeyTWQUYWQCUATGIC-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.80
Rot. Bonds9

About propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate

propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate (PubChem CID 18434482) has the molecular formula C12H19F3O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate.

Molecular Properties

Compound Namepropyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
PubChem CID18434482
Molecular FormulaC12H19F3O4S
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Namepropyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate
SMILESCCCOC(=O)CSCC(C(=O)OCCC)C(F)(F)F
InChIInChI=1S/C12H19F3O4S/c1-3-5-18-10(16)8-20-7-9(12(13,14)15)11(17)19-6-4-2/h9H,3-8H2,1-2H3
InChIKeyTWQUYWQCUATGIC-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate?
The IUPAC name of propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate (CID 18434482) is propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate.
What is the SMILES notation for propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate?
The canonical SMILES for propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate is CCCOC(=O)CSCC(C(=O)OCCC)C(F)(F)F.
What is the InChIKey of propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate?
The InChIKey is TWQUYWQCUATGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4S/c1-3-5-18-10(16)8-20-7-9(12(13,14)15)11(17)19-6-4-2/h9H,3-8H2,1-2H3.
What are the key properties of propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate?
propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate has a molecular weight of 316.34 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,3,3-trifluoro-2-[(2-oxo-2-propoxyethyl)sulfanylmethyl]propanoate is sourced from PubChem (CID 18434482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).