5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione

C14H15NO2S — CID 70444601

IUPAC5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione
SMILESO=C1CC(=O)C(Sc2ccc3c(c2)CCCC3)N1
InChIInChI=1S/C14H15NO2S/c16-12-8-13(17)15-14(12)18-11-6-5-9-3-1-2-4-10(9)7-11/h5-7,14H,1-4,8H2,(H,15,17)
InChIKeyIYWLEOYTUAQBPO-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.07
Rot. Bonds2

About 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione

5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione (PubChem CID 70444601) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione
PubChem CID70444601
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione
SMILESO=C1CC(=O)C(Sc2ccc3c(c2)CCCC3)N1
InChIInChI=1S/C14H15NO2S/c16-12-8-13(17)15-14(12)18-11-6-5-9-3-1-2-4-10(9)7-11/h5-7,14H,1-4,8H2,(H,15,17)
InChIKeyIYWLEOYTUAQBPO-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione?
The IUPAC name of 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione (CID 70444601) is 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione?
The canonical SMILES for 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione is O=C1CC(=O)C(Sc2ccc3c(c2)CCCC3)N1.
What is the InChIKey of 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione?
The InChIKey is IYWLEOYTUAQBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c16-12-8-13(17)15-14(12)18-11-6-5-9-3-1-2-4-10(9)7-11/h5-7,14H,1-4,8H2,(H,15,17).
What are the key properties of 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione?
5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione has a molecular weight of 261.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 70444601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).