(7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate

C13H9NO2S — CID 51040809

IUPAC(7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate
SMILESCC1=CC(=O)c2ccc(CSC#N)cc2C1=O
InChIInChI=1S/C13H9NO2S/c1-8-4-12(15)10-3-2-9(6-17-7-14)5-11(10)13(8)16/h2-5H,6H2,1H3
InChIKeyKMSMAIWEUVKGFT-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.73
Rot. Bonds2

About (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate

(7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate (PubChem CID 51040809) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate.

Molecular Properties

Compound Name(7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate
PubChem CID51040809
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name(7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate
SMILESCC1=CC(=O)c2ccc(CSC#N)cc2C1=O
InChIInChI=1S/C13H9NO2S/c1-8-4-12(15)10-3-2-9(6-17-7-14)5-11(10)13(8)16/h2-5H,6H2,1H3
InChIKeyKMSMAIWEUVKGFT-UHFFFAOYSA-N
XLogP2.73
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate?
The IUPAC name of (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate (CID 51040809) is (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate.
What is the SMILES notation for (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate?
The canonical SMILES for (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate is CC1=CC(=O)c2ccc(CSC#N)cc2C1=O.
What is the InChIKey of (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate?
The InChIKey is KMSMAIWEUVKGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c1-8-4-12(15)10-3-2-9(6-17-7-14)5-11(10)13(8)16/h2-5H,6H2,1H3.
What are the key properties of (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate?
(7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate has a molecular weight of 243.29 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5,8-dioxonaphthalen-2-yl)methyl thiocyanate is sourced from PubChem (CID 51040809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).