2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H17NO5S — CID 106159247

IUPAC2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCOCC(CCO)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO5S/c1-9(2)8(12)10(16(9,13)14)7(4-5-11)6-15-3/h7,11H,4-6H2,1-3H3
InChIKeyFSEJYIDKGCROSE-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.67
Rot. Bonds5

About 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 106159247) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID106159247
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCOCC(CCO)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO5S/c1-9(2)8(12)10(16(9,13)14)7(4-5-11)6-15-3/h7,11H,4-6H2,1-3H3
InChIKeyFSEJYIDKGCROSE-UHFFFAOYSA-N
XLogP-0.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 106159247) is 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is COCC(CCO)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is FSEJYIDKGCROSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-9(2)8(12)10(16(9,13)14)7(4-5-11)6-15-3/h7,11H,4-6H2,1-3H3.
What are the key properties of 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 251.30 g/mol, XLogP of -0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1-methoxybutan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 106159247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).