1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one

C10H17NO3S — CID 168708044

IUPAC1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESCC1(C)OCC(N2CC(S)CC2=O)CO1
InChIInChI=1S/C10H17NO3S/c1-10(2)13-5-7(6-14-10)11-4-8(15)3-9(11)12/h7-8,15H,3-6H2,1-2H3
InChIKeyCOKLGQMVLXBMSH-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.67
Rot. Bonds1

About 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one

1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708044) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708044
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESCC1(C)OCC(N2CC(S)CC2=O)CO1
InChIInChI=1S/C10H17NO3S/c1-10(2)13-5-7(6-14-10)11-4-8(15)3-9(11)12/h7-8,15H,3-6H2,1-2H3
InChIKeyCOKLGQMVLXBMSH-UHFFFAOYSA-N
XLogP0.67
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(2,2-dimethyl-1,3-dioxan-5-yl)pyrrolidin-2-one
CID 168699125
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669639
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one
CID 168500321
1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168708103
ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 168708224
1-[(1S,2S)-2-hydroxycyclohexyl]-4-sulfanylpyrrolidin-2-one
CID 168707552
1-pentan-3-yl-4-sulfanylpyrrolidin-2-one
CID 168708150
(1R,2S,6R,7S)-10,10-dimethyl-4,9,11-trioxatricyclo[5.5.0.02,6]dodecane-3,5-dione
CID 154715926
(2S,3S)-2-methyl-4-oxo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)azetidine-1-sulfonic acid
CID 168707533
1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one
CID 168707846
4-ethenyl-1-(oxetan-3-yl)pyrrolidin-2-one
CID 168685168
(4S)-1-cyclohexyl-4-methylpyrrolidin-2-one
CID 163909402

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one (CID 168708044) is 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one is CC1(C)OCC(N2CC(S)CC2=O)CO1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is COKLGQMVLXBMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2)13-5-7(6-14-10)11-4-8(15)3-9(11)12/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one?
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 231.32 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).