2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C7H13NO4S — CID 79887392

IUPAC2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C7H13NO4S/c1-5(9)4-8-6(10)7(2,3)13(8,11)12/h5,9H,4H2,1-3H3
InChIKeyMFJZIMFMOJLTPS-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.68
Rot. Bonds2

About 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79887392) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79887392
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC(O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C7H13NO4S/c1-5(9)4-8-6(10)7(2,3)13(8,11)12/h5,9H,4H2,1-3H3
InChIKeyMFJZIMFMOJLTPS-UHFFFAOYSA-N
XLogP-0.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79887392) is 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC(O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is MFJZIMFMOJLTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-5(9)4-8-6(10)7(2,3)13(8,11)12/h5,9H,4H2,1-3H3.
What are the key properties of 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 207.25 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79887392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).