1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione

C13H13NO2S — CID 163464251

IUPAC1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione
SMILESC=C1C=CC=C(SC2CC(=O)N(C)C2=O)C=C1
InChIInChI=1S/C13H13NO2S/c1-9-4-3-5-10(7-6-9)17-11-8-12(15)14(2)13(11)16/h3-7,11H,1,8H2,2H3
InChIKeyBREGKLFPDGYCIK-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.04
Rot. Bonds2

About 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione

1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione (PubChem CID 163464251) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione
PubChem CID163464251
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione
SMILESC=C1C=CC=C(SC2CC(=O)N(C)C2=O)C=C1
InChIInChI=1S/C13H13NO2S/c1-9-4-3-5-10(7-6-9)17-11-8-12(15)14(2)13(11)16/h3-7,11H,1,8H2,2H3
InChIKeyBREGKLFPDGYCIK-UHFFFAOYSA-N
XLogP2.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-alumanylsulfanyl-1-methylpyrrolidine-2,5-dione
CID 163606651
3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 14956141
ethane;1-methyl-3-(methyldisulfanyl)pyrrolidine-2,5-dione
CID 176950350
methanethiol;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methylpyrrole-2,5-dione
CID 160581032
2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 693728
3-(4-amino-2-fluorophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638591
3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 79518822
1-methyl-3-(1-sulfanylethylsulfanyl)pyrrolidine-2,5-dione;yttrium
CID 58713838
6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylic acid
CID 61304765
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638485
3-[(2,5-dioxopyrrolidin-3-yl)sulfanyl-methylamino]sulfanyl-1-methylpyrrolidine-2,5-dione
CID 129044766
(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 5338468

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione (CID 163464251) is 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione is C=C1C=CC=C(SC2CC(=O)N(C)C2=O)C=C1.
What is the InChIKey of 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is BREGKLFPDGYCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-4-3-5-10(7-6-9)17-11-8-12(15)14(2)13(11)16/h3-7,11H,1,8H2,2H3.
What are the key properties of 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione?
1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 247.32 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-methylidenecyclohepta-1,3,6-trien-1-yl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 163464251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).