1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

C10H13F6NO4S — CID 58283094

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO4S/c11-9(12,13)8(10(14,15)16)21-7(18)1-2-17-3-5-22(19,20)6-4-17/h8H,1-6H2
InChIKeyWWJYBTCYRSQYLL-UHFFFAOYSA-N
MW357.27 g/mol
LogP1.14
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (PubChem CID 58283094) has the molecular formula C10H13F6NO4S and a molecular weight of 357.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
PubChem CID58283094
Molecular FormulaC10H13F6NO4S
Molecular Weight357.27 g/mol
Exact Mass357.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate
SMILESO=C(CCN1CCS(=O)(=O)CC1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO4S/c11-9(12,13)8(10(14,15)16)21-7(18)1-2-17-3-5-22(19,20)6-4-17/h8H,1-6H2
InChIKeyWWJYBTCYRSQYLL-UHFFFAOYSA-N
XLogP1.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate (CID 58283094) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is O=C(CCN1CCS(=O)(=O)CC1)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
The InChIKey is WWJYBTCYRSQYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO4S/c11-9(12,13)8(10(14,15)16)21-7(18)1-2-17-3-5-22(19,20)6-4-17/h8H,1-6H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate has a molecular weight of 357.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanoate is sourced from PubChem (CID 58283094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).