methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate

C10H15F3O4S — CID 18434779

IUPACmethyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate
SMILESCOC(=O)C(CSCC(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O4S/c1-6(2)17-8(14)5-18-4-7(9(15)16-3)10(11,12)13/h6-7H,4-5H2,1-3H3
InChIKeyBEJYXLDHVWLFQN-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.02
Rot. Bonds6

About methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate

methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate (PubChem CID 18434779) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate
PubChem CID18434779
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Namemethyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate
SMILESCOC(=O)C(CSCC(=O)OC(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O4S/c1-6(2)17-8(14)5-18-4-7(9(15)16-3)10(11,12)13/h6-7H,4-5H2,1-3H3
InChIKeyBEJYXLDHVWLFQN-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate (CID 18434779) is methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate is COC(=O)C(CSCC(=O)OC(C)C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate?
The InChIKey is BEJYXLDHVWLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c1-6(2)17-8(14)5-18-4-7(9(15)16-3)10(11,12)13/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate?
methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate has a molecular weight of 288.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[(2-oxo-2-propan-2-yloxyethyl)sulfanylmethyl]propanoate is sourced from PubChem (CID 18434779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).