2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C9H15NO5S — CID 106103059

IUPAC2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC2(O)CCOC2)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-8(2)7(11)10(16(8,13)14)5-9(12)3-4-15-6-9/h12H,3-6H2,1-2H3
InChIKeyHBRYRGLAJJYKSG-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.91
Rot. Bonds2

About 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 106103059) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID106103059
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC2(O)CCOC2)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-8(2)7(11)10(16(8,13)14)5-9(12)3-4-15-6-9/h12H,3-6H2,1-2H3
InChIKeyHBRYRGLAJJYKSG-UHFFFAOYSA-N
XLogP-0.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-hydroxyoxolan-3-yl)methyl]imidazolidin-2-one
CID 106103053
2-[(3-hydroxyoxolan-3-yl)methyl]-2-azaspiro[4.5]decane-1,3-dione
CID 106103032
3-[(3-tert-butylazetidin-1-yl)methyl]oxolan-3-ol
CID 106103014
5-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 106103060
(3S)-3-(aminomethyl)oxolan-3-ol
CID 95305956
1-[(4-hydroxyoxan-4-yl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 113269057
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanenitrile
CID 79875972
3-[[1-[(3-hydroxyoxolan-3-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126945054
1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione
CID 81130834
methyl 2-(3-hydroxyoxolan-3-yl)acetate
CID 115012540
3-[(3-hydroxyoxolan-3-yl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 106100391
1-[(4-hydroxyoxan-4-yl)methyl]-4-methylpiperidine-2,6-dione
CID 81131359

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 106103059) is 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC2(O)CCOC2)S1(=O)=O.
What is the InChIKey of 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is HBRYRGLAJJYKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-8(2)7(11)10(16(8,13)14)5-9(12)3-4-15-6-9/h12H,3-6H2,1-2H3.
What are the key properties of 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 249.29 g/mol, XLogP of -0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyoxolan-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 106103059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).