methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate

C12H19F3O3S2 — CID 54517210

IUPACmethyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C(F)(F)F)C1(C(C)O)SCCCS1
InChIInChI=1S/C12H19F3O3S2/c1-7(10(17)18-3)9(12(13,14)15)11(8(2)16)19-5-4-6-20-11/h7-9,16H,4-6H2,1-3H3
InChIKeyYNFLDVRNTAYPQG-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.92
Rot. Bonds4

About methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate

methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate (PubChem CID 54517210) has the molecular formula C12H19F3O3S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate
PubChem CID54517210
Molecular FormulaC12H19F3O3S2
Molecular Weight332.41 g/mol
Exact Mass332.07
IUPAC Namemethyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C(F)(F)F)C1(C(C)O)SCCCS1
InChIInChI=1S/C12H19F3O3S2/c1-7(10(17)18-3)9(12(13,14)15)11(8(2)16)19-5-4-6-20-11/h7-9,16H,4-6H2,1-3H3
InChIKeyYNFLDVRNTAYPQG-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate (CID 54517210) is methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate is COC(=O)C(C)C(C(F)(F)F)C1(C(C)O)SCCCS1.
What is the InChIKey of methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate?
The InChIKey is YNFLDVRNTAYPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3S2/c1-7(10(17)18-3)9(12(13,14)15)11(8(2)16)19-5-4-6-20-11/h7-9,16H,4-6H2,1-3H3.
What are the key properties of methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate?
methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate has a molecular weight of 332.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-[2-(1-hydroxyethyl)-1,3-dithian-2-yl]-2-methylbutanoate is sourced from PubChem (CID 54517210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).