1,1-dioxo-2,3-dihydrothiophen-3-amine

C4H7NO2S — CID 2772218

IUPAC1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESNC1C=CS(=O)(=O)C1
InChIInChI=1S/C4H7NO2S/c5-4-1-2-8(6,7)3-4/h1-2,4H,3,5H2
InChIKeyYQYVLIKFODWGAV-UHFFFAOYSA-N
MW133.17 g/mol
LogP-0.74
Rot. Bonds

About 1,1-dioxo-2,3-dihydrothiophen-3-amine

1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 2772218) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is 1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID2772218
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC Name1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESNC1C=CS(=O)(=O)C1
InChIInChI=1S/C4H7NO2S/c5-4-1-2-8(6,7)3-4/h1-2,4H,3,5H2
InChIKeyYQYVLIKFODWGAV-UHFFFAOYSA-N
XLogP-0.74
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of 1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 2772218) is 1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-2,3-dihydrothiophen-3-amine is NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is YQYVLIKFODWGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c5-4-1-2-8(6,7)3-4/h1-2,4H,3,5H2.
What are the key properties of 1,1-dioxo-2,3-dihydrothiophen-3-amine?
1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 133.17 g/mol, XLogP of -0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 2772218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).