3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione

C15H12O3S2 — CID 122229466

IUPAC3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione
SMILESCc1cc(C)c2c(c1)C(=O)C(=C1SCCS1)C(=O)C2=O
InChIInChI=1S/C15H12O3S2/c1-7-5-8(2)10-9(6-7)12(16)11(14(18)13(10)17)15-19-3-4-20-15/h5-6H,3-4H2,1-2H3
InChIKeyOYOKWISLEIMHPK-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.94
Rot. Bonds

About 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione

3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione (PubChem CID 122229466) has the molecular formula C15H12O3S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione.

Molecular Properties

Compound Name3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione
PubChem CID122229466
Molecular FormulaC15H12O3S2
Molecular Weight304.39 g/mol
Exact Mass304.02
IUPAC Name3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione
SMILESCc1cc(C)c2c(c1)C(=O)C(=C1SCCS1)C(=O)C2=O
InChIInChI=1S/C15H12O3S2/c1-7-5-8(2)10-9(6-7)12(16)11(14(18)13(10)17)15-19-3-4-20-15/h5-6H,3-4H2,1-2H3
InChIKeyOYOKWISLEIMHPK-UHFFFAOYSA-N
XLogP2.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
5-fluoro-1,3-dimethylfluoren-9-one
CID 82579551
2-[4-(carboxymethyl)-5,7-dimethyl-9,10-dioxoanthracen-2-yl]acetic acid
CID 140965620
6,8-dimethyl-3,4-dihydro-1H-2-benzothiepin-5-one
CID 82886190
5-hydroxy-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-7-methylnaphthalene-1,4-dione
CID 135454728
4,6-dimethyl-2,3-dihydroinden-1-one
CID 640553
8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 5458849
1,5,7-trimethylindole-2,3-dione
CID 12634805
1,7-dimethylphenanthrene-9,10-dione;ethane
CID 54539649
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
dichloromethylidene-[4-methyl-2,6-bis(2,4,6-trimethylphenyl)phenyl]phosphane
CID 15438629
4,6-dimethyl-1-benzofuran-3-one
CID 595599

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione?
The IUPAC name of 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione (CID 122229466) is 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione.
What is the SMILES notation for 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione?
The canonical SMILES for 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione is Cc1cc(C)c2c(c1)C(=O)C(=C1SCCS1)C(=O)C2=O.
What is the InChIKey of 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione?
The InChIKey is OYOKWISLEIMHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S2/c1-7-5-8(2)10-9(6-7)12(16)11(14(18)13(10)17)15-19-3-4-20-15/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione?
3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione has a molecular weight of 304.39 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dithiolan-2-ylidene)-6,8-dimethylnaphthalene-1,2,4-trione is sourced from PubChem (CID 122229466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).