1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

C14H25NO2S2 — CID 166866793

IUPAC1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCSCCCCCCN1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C14H25NO2S2/c1-11(2)19-12-10-13(16)15(14(12)17)8-6-4-5-7-9-18-3/h11-12H,4-10H2,1-3H3
InChIKeyVPMIBFZXWZOZTA-UHFFFAOYSA-N
MW303.49 g/mol
LogP3.18
Rot. Bonds9

About 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione

1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (PubChem CID 166866793) has the molecular formula C14H25NO2S2 and a molecular weight of 303.49 g/mol. Its IUPAC name is 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
PubChem CID166866793
Molecular FormulaC14H25NO2S2
Molecular Weight303.49 g/mol
Exact Mass303.13
IUPAC Name1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
SMILESCSCCCCCCN1C(=O)CC(SC(C)C)C1=O
InChIInChI=1S/C14H25NO2S2/c1-11(2)19-12-10-13(16)15(14(12)17)8-6-4-5-7-9-18-3/h11-12H,4-10H2,1-3H3
InChIKeyVPMIBFZXWZOZTA-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione (CID 166866793) is 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is CSCCCCCCN1C(=O)CC(SC(C)C)C1=O.
What is the InChIKey of 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
The InChIKey is VPMIBFZXWZOZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S2/c1-11(2)19-12-10-13(16)15(14(12)17)8-6-4-5-7-9-18-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione?
1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione has a molecular weight of 303.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanylhexyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 166866793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).