S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate

C13H21NO5S — CID 168704716

IUPACS-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2(CO)COC(C)(C)OC2)C1
InChIInChI=1S/C13H21NO5S/c1-9(16)20-10-4-11(17)14(5-10)13(6-15)7-18-12(2,3)19-8-13/h10,15H,4-8H2,1-3H3
InChIKeyVHEPCZRSKYHLHN-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.38
Rot. Bonds3

About S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704716) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704716
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC NameS-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(C2(CO)COC(C)(C)OC2)C1
InChIInChI=1S/C13H21NO5S/c1-9(16)20-10-4-11(17)14(5-10)13(6-15)7-18-12(2,3)19-8-13/h10,15H,4-8H2,1-3H3
InChIKeyVHEPCZRSKYHLHN-UHFFFAOYSA-N
XLogP0.38
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704716) is S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(C2(CO)COC(C)(C)OC2)C1.
What is the InChIKey of S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is VHEPCZRSKYHLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-9(16)20-10-4-11(17)14(5-10)13(6-15)7-18-12(2,3)19-8-13/h10,15H,4-8H2,1-3H3.
What are the key properties of S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 303.38 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).