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

C11H19NO4S — CID 168708043

IUPAC1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one
SMILESCC1(C)OCC(CO)(N2CC(S)CC2=O)CO1
InChIInChI=1S/C11H19NO4S/c1-10(2)15-6-11(5-13,7-16-10)12-4-8(17)3-9(12)14/h8,13,17H,3-7H2,1-2H3
InChIKeyHGNNPYPJDDAZKI-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.03
Rot. Bonds2

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

1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708043) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708043
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one
SMILESCC1(C)OCC(CO)(N2CC(S)CC2=O)CO1
InChIInChI=1S/C11H19NO4S/c1-10(2)15-6-11(5-13,7-16-10)12-4-8(17)3-9(12)14/h8,13,17H,3-7H2,1-2H3
InChIKeyHGNNPYPJDDAZKI-UHFFFAOYSA-N
XLogP0.03
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one (CID 168708043) is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one is CC1(C)OCC(CO)(N2CC(S)CC2=O)CO1.
What is the InChIKey of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is HGNNPYPJDDAZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-10(2)15-6-11(5-13,7-16-10)12-4-8(17)3-9(12)14/h8,13,17H,3-7H2,1-2H3.
What are the key properties of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one?
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 261.34 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).