[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate

C12H19F3O5S — CID 163618576

IUPAC[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate
SMILESCCC(=O)OC(COC(F)(F)F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19F3O5S/c1-2-11(16)20-10(8-19-12(13,14)15)7-9-3-5-21(17,18)6-4-9/h9-10H,2-8H2,1H3
InChIKeyGEAKMVDMFWKWGD-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.06
Rot. Bonds6

About [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate

[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate (PubChem CID 163618576) has the molecular formula C12H19F3O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate.

Molecular Properties

Compound Name[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate
PubChem CID163618576
Molecular FormulaC12H19F3O5S
Molecular Weight332.34 g/mol
Exact Mass332.09
IUPAC Name[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate
SMILESCCC(=O)OC(COC(F)(F)F)CC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H19F3O5S/c1-2-11(16)20-10(8-19-12(13,14)15)7-9-3-5-21(17,18)6-4-9/h9-10H,2-8H2,1H3
InChIKeyGEAKMVDMFWKWGD-UHFFFAOYSA-N
XLogP2.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate?
The IUPAC name of [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate (CID 163618576) is [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate.
What is the SMILES notation for [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate?
The canonical SMILES for [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate is CCC(=O)OC(COC(F)(F)F)CC1CCS(=O)(=O)CC1.
What is the InChIKey of [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate?
The InChIKey is GEAKMVDMFWKWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O5S/c1-2-11(16)20-10(8-19-12(13,14)15)7-9-3-5-21(17,18)6-4-9/h9-10H,2-8H2,1H3.
What are the key properties of [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate?
[1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate has a molecular weight of 332.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxothian-4-yl)-3-(trifluoromethoxy)propan-2-yl] propanoate is sourced from PubChem (CID 163618576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).