1,1-dioxo-2H-thiochromen-8-amine

C9H9NO2S — CID 57136050

IUPAC1,1-dioxo-2H-thiochromen-8-amine
SMILESNc1cccc2c1S(=O)(=O)CC=C2
InChIInChI=1S/C9H9NO2S/c10-8-5-1-3-7-4-2-6-13(11,12)9(7)8/h1-5H,6,10H2
InChIKeyPMJZWSMHJYUYDK-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.07
Rot. Bonds

About 1,1-dioxo-2H-thiochromen-8-amine

1,1-dioxo-2H-thiochromen-8-amine (PubChem CID 57136050) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1,1-dioxo-2H-thiochromen-8-amine.

Molecular Properties

Compound Name1,1-dioxo-2H-thiochromen-8-amine
PubChem CID57136050
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name1,1-dioxo-2H-thiochromen-8-amine
SMILESNc1cccc2c1S(=O)(=O)CC=C2
InChIInChI=1S/C9H9NO2S/c10-8-5-1-3-7-4-2-6-13(11,12)9(7)8/h1-5H,6,10H2
InChIKeyPMJZWSMHJYUYDK-UHFFFAOYSA-N
XLogP1.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2H-thiochromen-8-amine?
The IUPAC name of 1,1-dioxo-2H-thiochromen-8-amine (CID 57136050) is 1,1-dioxo-2H-thiochromen-8-amine.
What is the SMILES notation for 1,1-dioxo-2H-thiochromen-8-amine?
The canonical SMILES for 1,1-dioxo-2H-thiochromen-8-amine is Nc1cccc2c1S(=O)(=O)CC=C2.
What is the InChIKey of 1,1-dioxo-2H-thiochromen-8-amine?
The InChIKey is PMJZWSMHJYUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c10-8-5-1-3-7-4-2-6-13(11,12)9(7)8/h1-5H,6,10H2.
What are the key properties of 1,1-dioxo-2H-thiochromen-8-amine?
1,1-dioxo-2H-thiochromen-8-amine has a molecular weight of 195.24 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2H-thiochromen-8-amine is sourced from PubChem (CID 57136050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).