2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione

C21H19NO2S — CID 163213370

IUPAC2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESCc1cccc(SC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H19NO2S/c1-14-7-6-8-15(13-14)25-21-18(22-11-4-5-12-22)19(23)16-9-2-3-10-17(16)20(21)24/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyCQBDAYOLYAJQCE-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.47
Rot. Bonds3

About 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione

2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione (PubChem CID 163213370) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione
PubChem CID163213370
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione
SMILESCc1cccc(SC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H19NO2S/c1-14-7-6-8-15(13-14)25-21-18(22-11-4-5-12-22)19(23)16-9-2-3-10-17(16)20(21)24/h2-3,6-10,13H,4-5,11-12H2,1H3
InChIKeyCQBDAYOLYAJQCE-UHFFFAOYSA-N
XLogP4.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione (CID 163213370) is 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione is Cc1cccc(SC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
The InChIKey is CQBDAYOLYAJQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-14-7-6-8-15(13-14)25-21-18(22-11-4-5-12-22)19(23)16-9-2-3-10-17(16)20(21)24/h2-3,6-10,13H,4-5,11-12H2,1H3.
What are the key properties of 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione?
2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione has a molecular weight of 349.46 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-3-pyrrolidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 163213370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).