3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione

C14H15NO4S — CID 173426101

IUPAC3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione
SMILESCC1(C)Oc2cccc(C3(C)CC(=O)N(S)C3=O)c2O1
InChIInChI=1S/C14H15NO4S/c1-13(2)18-9-6-4-5-8(11(9)19-13)14(3)7-10(16)15(20)12(14)17/h4-6,20H,7H2,1-3H3
InChIKeyBHVDPHCKXVXSMJ-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.06
Rot. Bonds1

About 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione

3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione (PubChem CID 173426101) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione
PubChem CID173426101
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione
SMILESCC1(C)Oc2cccc(C3(C)CC(=O)N(S)C3=O)c2O1
InChIInChI=1S/C14H15NO4S/c1-13(2)18-9-6-4-5-8(11(9)19-13)14(3)7-10(16)15(20)12(14)17/h4-6,20H,7H2,1-3H3
InChIKeyBHVDPHCKXVXSMJ-UHFFFAOYSA-N
XLogP2.06
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione (CID 173426101) is 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione is CC1(C)Oc2cccc(C3(C)CC(=O)N(S)C3=O)c2O1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione?
The InChIKey is BHVDPHCKXVXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-13(2)18-9-6-4-5-8(11(9)19-13)14(3)7-10(16)15(20)12(14)17/h4-6,20H,7H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione?
3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione has a molecular weight of 293.34 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 173426101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).