7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one

C8H7NO3S2 — CID 46187089

IUPAC7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one
SMILESNCc1cccc2c1S(=O)(=O)SC2=O
InChIInChI=1S/C8H7NO3S2/c9-4-5-2-1-3-6-7(5)14(11,12)13-8(6)10/h1-3H,4,9H2
InChIKeyYUVRKZQYCJWNPK-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.72
Rot. Bonds1

About 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one

7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one (PubChem CID 46187089) has the molecular formula C8H7NO3S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one.

Molecular Properties

Compound Name7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one
PubChem CID46187089
Molecular FormulaC8H7NO3S2
Molecular Weight229.28 g/mol
Exact Mass228.99
IUPAC Name7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one
SMILESNCc1cccc2c1S(=O)(=O)SC2=O
InChIInChI=1S/C8H7NO3S2/c9-4-5-2-1-3-6-7(5)14(11,12)13-8(6)10/h1-3H,4,9H2
InChIKeyYUVRKZQYCJWNPK-UHFFFAOYSA-N
XLogP0.72
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one 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-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one?
The IUPAC name of 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one (CID 46187089) is 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one.
What is the SMILES notation for 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one?
The canonical SMILES for 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one is NCc1cccc2c1S(=O)(=O)SC2=O.
What is the InChIKey of 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one?
The InChIKey is YUVRKZQYCJWNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S2/c9-4-5-2-1-3-6-7(5)14(11,12)13-8(6)10/h1-3H,4,9H2.
What are the key properties of 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one?
7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one has a molecular weight of 229.28 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-1,1-dioxo-1λ6,2-benzodithiol-3-one is sourced from PubChem (CID 46187089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).