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

C11H19NO3S — CID 168669639

IUPAC1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC1(C)OCC(N2CC(CS)CC2=O)CO1
InChIInChI=1S/C11H19NO3S/c1-11(2)14-5-9(6-15-11)12-4-8(7-16)3-10(12)13/h8-9,16H,3-7H2,1-2H3
InChIKeySMNFTMIGQHEGQQ-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.92
Rot. Bonds2

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

1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669639) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669639
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC1(C)OCC(N2CC(CS)CC2=O)CO1
InChIInChI=1S/C11H19NO3S/c1-11(2)14-5-9(6-15-11)12-4-8(7-16)3-10(12)13/h8-9,16H,3-7H2,1-2H3
InChIKeySMNFTMIGQHEGQQ-UHFFFAOYSA-N
XLogP0.92
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669639) is 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is CC1(C)OCC(N2CC(CS)CC2=O)CO1.
What is the InChIKey of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is SMNFTMIGQHEGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2)14-5-9(6-15-11)12-4-8(7-16)3-10(12)13/h8-9,16H,3-7H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 245.34 g/mol, XLogP of 0.92, 2 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-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).