3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol

C7H13F2NO3S — CID 106172579

IUPAC3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol
SMILESO=S1(=O)CCCCN1CC(F)(F)CO
InChIInChI=1S/C7H13F2NO3S/c8-7(9,6-11)5-10-3-1-2-4-14(10,12)13/h11H,1-6H2
InChIKeyKBTBDYPJXZOJDD-UHFFFAOYSA-N
MW229.25 g/mol
LogP0.04
Rot. Bonds3

About 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol

3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol (PubChem CID 106172579) has the molecular formula C7H13F2NO3S and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol
PubChem CID106172579
Molecular FormulaC7H13F2NO3S
Molecular Weight229.25 g/mol
Exact Mass229.06
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol
SMILESO=S1(=O)CCCCN1CC(F)(F)CO
InChIInChI=1S/C7H13F2NO3S/c8-7(9,6-11)5-10-3-1-2-4-14(10,12)13/h11H,1-6H2
InChIKeyKBTBDYPJXZOJDD-UHFFFAOYSA-N
XLogP0.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol (CID 106172579) is 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol is O=S1(=O)CCCCN1CC(F)(F)CO.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol?
The InChIKey is KBTBDYPJXZOJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3S/c8-7(9,6-11)5-10-3-1-2-4-14(10,12)13/h11H,1-6H2.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol?
3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol has a molecular weight of 229.25 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106172579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).