2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H17NO5S — CID 107866937

IUPAC2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CO)(CO)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO5S/c1-4-9(5-11,6-12)10-7(13)8(2,3)16(10,14)15/h11-12H,4-6H2,1-3H3
InChIKeyBNSHLISOVSCYKH-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.93
Rot. Bonds4

About 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 107866937) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID107866937
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCCC(CO)(CO)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H17NO5S/c1-4-9(5-11,6-12)10-7(13)8(2,3)16(10,14)15/h11-12H,4-6H2,1-3H3
InChIKeyBNSHLISOVSCYKH-UHFFFAOYSA-N
XLogP-0.93
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 107866937) is 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CCC(CO)(CO)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is BNSHLISOVSCYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-4-9(5-11,6-12)10-7(13)8(2,3)16(10,14)15/h11-12H,4-6H2,1-3H3.
What are the key properties of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 251.30 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 107866937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).