ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione

C16H33NO2S — CID 142573296

IUPACethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCC.CC.CCCCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H21NO2S.2C2H6/c1-3-4-5-6-7-8-13-11(14)9-10(16-2)12(13)15;2*1-2/h10H,3-9H2,1-2H3;2*1-2H3
InChIKeyBNVFDWHYRRIHDM-UHFFFAOYSA-N
MW303.51 g/mol
LogP4.50
Rot. Bonds7

About ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione

ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 142573296) has the molecular formula C16H33NO2S and a molecular weight of 303.51 g/mol. Its IUPAC name is ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Nameethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID142573296
Molecular FormulaC16H33NO2S
Molecular Weight303.51 g/mol
Exact Mass303.22
IUPAC Nameethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCC.CC.CCCCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H21NO2S.2C2H6/c1-3-4-5-6-7-8-13-11(14)9-10(16-2)12(13)15;2*1-2/h10H,3-9H2,1-2H3;2*1-2H3
InChIKeyBNVFDWHYRRIHDM-UHFFFAOYSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione
CID 71426691
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919
1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58841262
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409

Frequently Asked Questions

What is the IUPAC name of ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione (CID 142573296) is ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione is CC.CC.CCCCCCCN1C(=O)CC(SC)C1=O.
What is the InChIKey of ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is BNVFDWHYRRIHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S.2C2H6/c1-3-4-5-6-7-8-13-11(14)9-10(16-2)12(13)15;2*1-2/h10H,3-9H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione?
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 303.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 142573296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).