1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione

C12H11NO3S2 — CID 134987211

IUPAC1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione
SMILESCSC1=C(SC)C(=O)c2c(cc(=O)[nH]c2C)C1=O
InChIInChI=1S/C12H11NO3S2/c1-5-8-6(4-7(14)13-5)9(15)11(17-2)12(18-3)10(8)16/h4H,1-3H3,(H,13,14)
InChIKeyNDHSEKNHZOYTIH-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.00
Rot. Bonds2

About 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione

1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione (PubChem CID 134987211) has the molecular formula C12H11NO3S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione.

Molecular Properties

Compound Name1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione
PubChem CID134987211
Molecular FormulaC12H11NO3S2
Molecular Weight281.36 g/mol
Exact Mass281.02
IUPAC Name1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione
SMILESCSC1=C(SC)C(=O)c2c(cc(=O)[nH]c2C)C1=O
InChIInChI=1S/C12H11NO3S2/c1-5-8-6(4-7(14)13-5)9(15)11(17-2)12(18-3)10(8)16/h4H,1-3H3,(H,13,14)
InChIKeyNDHSEKNHZOYTIH-UHFFFAOYSA-N
XLogP2.00
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione?
The IUPAC name of 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione (CID 134987211) is 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione.
What is the SMILES notation for 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione?
The canonical SMILES for 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione is CSC1=C(SC)C(=O)c2c(cc(=O)[nH]c2C)C1=O.
What is the InChIKey of 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione?
The InChIKey is NDHSEKNHZOYTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S2/c1-5-8-6(4-7(14)13-5)9(15)11(17-2)12(18-3)10(8)16/h4H,1-3H3,(H,13,14).
What are the key properties of 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione?
1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione has a molecular weight of 281.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione is sourced from PubChem (CID 134987211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).