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

C12H21NO4S — CID 168669638

IUPAC1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC1(C)OCC(CO)(N2CC(CS)CC2=O)CO1
InChIInChI=1S/C12H21NO4S/c1-11(2)16-7-12(6-14,8-17-11)13-4-9(5-18)3-10(13)15/h9,14,18H,3-8H2,1-2H3
InChIKeyOCKLQCBNUPETAH-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.28
Rot. Bonds3

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

1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669638) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669638
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC1(C)OCC(CO)(N2CC(CS)CC2=O)CO1
InChIInChI=1S/C12H21NO4S/c1-11(2)16-7-12(6-14,8-17-11)13-4-9(5-18)3-10(13)15/h9,14,18H,3-8H2,1-2H3
InChIKeyOCKLQCBNUPETAH-UHFFFAOYSA-N
XLogP0.28
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.28
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-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669638) is 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one is CC1(C)OCC(CO)(N2CC(CS)CC2=O)CO1.
What is the InChIKey of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is OCKLQCBNUPETAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-11(2)16-7-12(6-14,8-17-11)13-4-9(5-18)3-10(13)15/h9,14,18H,3-8H2,1-2H3.
What are the key properties of 1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 275.37 g/mol, XLogP of 0.28, 3 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-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).