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

C7H13NO5S — CID 82850588

IUPAC2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(O)CO)S1(=O)=O
InChIInChI=1S/C7H13NO5S/c1-7(2)6(11)8(14(7,12)13)3-5(10)4-9/h5,9-10H,3-4H2,1-2H3
InChIKeyXCULBKLMHBQJFN-UHFFFAOYSA-N
MW223.25 g/mol
LogP-1.71
Rot. Bonds3

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

2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 82850588) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID82850588
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC(O)CO)S1(=O)=O
InChIInChI=1S/C7H13NO5S/c1-7(2)6(11)8(14(7,12)13)3-5(10)4-9/h5,9-10H,3-4H2,1-2H3
InChIKeyXCULBKLMHBQJFN-UHFFFAOYSA-N
XLogP-1.71
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 82850588) is 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC(O)CO)S1(=O)=O.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is XCULBKLMHBQJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5S/c1-7(2)6(11)8(14(7,12)13)3-5(10)4-9/h5,9-10H,3-4H2,1-2H3.
What are the key properties of 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 223.25 g/mol, XLogP of -1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 82850588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).