3-propylsulfanylacenaphthylene-1,2-dione

C15H12O2S — CID 151685364

IUPAC3-propylsulfanylacenaphthylene-1,2-dione
SMILESCCCSc1ccc2cccc3c2c1C(=O)C3=O
InChIInChI=1S/C15H12O2S/c1-2-8-18-11-7-6-9-4-3-5-10-12(9)13(11)15(17)14(10)16/h3-7H,2,8H2,1H3
InChIKeyRBKQEJOBYAPQRU-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.72
Rot. Bonds3

About 3-propylsulfanylacenaphthylene-1,2-dione

3-propylsulfanylacenaphthylene-1,2-dione (PubChem CID 151685364) has the molecular formula C15H12O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-propylsulfanylacenaphthylene-1,2-dione.

Molecular Properties

Compound Name3-propylsulfanylacenaphthylene-1,2-dione
PubChem CID151685364
Molecular FormulaC15H12O2S
Molecular Weight256.33 g/mol
Exact Mass256.06
IUPAC Name3-propylsulfanylacenaphthylene-1,2-dione
SMILESCCCSc1ccc2cccc3c2c1C(=O)C3=O
InChIInChI=1S/C15H12O2S/c1-2-8-18-11-7-6-9-4-3-5-10-12(9)13(11)15(17)14(10)16/h3-7H,2,8H2,1H3
InChIKeyRBKQEJOBYAPQRU-UHFFFAOYSA-N
XLogP3.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-propylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 118968497
3-nitroacenaphthylene-1,2-dione
CID 71120165
1-(7-oxobenzo[a]phenalen-1-yl)selanylbenzo[b]phenalen-7-one
CID 154105159
(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
CID 118968509
3-[4-(hydroxymethyl)phenyl]acenaphthylene-1,2-dione
CID 174915839
1-butylsulfanyl-4-hydroxyanthracene-9,10-dione
CID 18970642
benzo[j]aceanthrylene-1,2-dione
CID 13450607
1-phenylbenzo[b]phenalen-7-one
CID 12547034
benzo[a]phenalen-7-one;ethane
CID 90765972
3-phenoxyacenaphthylene-1,2-dione
CID 67381616
anthracene-9,10-dione;benzo[a]phenalen-7-one
CID 157197753
3-(3,4-difluorophenyl)acenaphthylene-1,2-dione
CID 175200912

Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanylacenaphthylene-1,2-dione?
The IUPAC name of 3-propylsulfanylacenaphthylene-1,2-dione (CID 151685364) is 3-propylsulfanylacenaphthylene-1,2-dione.
What is the SMILES notation for 3-propylsulfanylacenaphthylene-1,2-dione?
The canonical SMILES for 3-propylsulfanylacenaphthylene-1,2-dione is CCCSc1ccc2cccc3c2c1C(=O)C3=O.
What is the InChIKey of 3-propylsulfanylacenaphthylene-1,2-dione?
The InChIKey is RBKQEJOBYAPQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2S/c1-2-8-18-11-7-6-9-4-3-5-10-12(9)13(11)15(17)14(10)16/h3-7H,2,8H2,1H3.
What are the key properties of 3-propylsulfanylacenaphthylene-1,2-dione?
3-propylsulfanylacenaphthylene-1,2-dione has a molecular weight of 256.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanylacenaphthylene-1,2-dione is sourced from PubChem (CID 151685364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).