1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione

C19H17NO4S — CID 2950696

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccc(SC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C19H17NO4S/c1-12-2-5-14(6-3-12)25-17-11-18(21)20(19(17)22)13-4-7-15-16(10-13)24-9-8-23-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyKVHPTVZYJUDVRF-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.19
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2950696) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
PubChem CID2950696
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccc(SC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C19H17NO4S/c1-12-2-5-14(6-3-12)25-17-11-18(21)20(19(17)22)13-4-7-15-16(10-13)24-9-8-23-15/h2-7,10,17H,8-9,11H2,1H3
InChIKeyKVHPTVZYJUDVRF-UHFFFAOYSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Chlorophenyl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 3774662
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylsulfanylacetamide
CID 2121892
3-[(2-Aminophenyl)thio]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 2731588
1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-3-(4-methylbenzyl)pyrrolidine-2,5-dione
CID 660661
2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 666747
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 7456395
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 9552023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-methylphenyl)sulfanyl]acetamide
CID 3904727
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 3933322
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluorophenyl)sulfanylpropanamide
CID 4790535
3-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 6498106

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione (CID 2950696) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione is Cc1ccc(SC2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is KVHPTVZYJUDVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-12-2-5-14(6-3-12)25-17-11-18(21)20(19(17)22)13-4-7-15-16(10-13)24-9-8-23-15/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 355.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2950696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).