2,3-dihydro-1,4-benzodioxine-3-carbothioamide

C9H9NO2S — CID 2779081

IUPAC2,3-dihydro-1,4-benzodioxine-3-carbothioamide
SMILESNC(=S)C1COc2ccccc2O1
InChIInChI=1S/C9H9NO2S/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H2,10,13)
InChIKeyZOHVHNZPAGHKKO-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.11
Rot. Bonds1

About 2,3-dihydro-1,4-benzodioxine-3-carbothioamide

2,3-dihydro-1,4-benzodioxine-3-carbothioamide (PubChem CID 2779081) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-3-carbothioamide.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-3-carbothioamide
PubChem CID2779081
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2,3-dihydro-1,4-benzodioxine-3-carbothioamide
SMILESNC(=S)C1COc2ccccc2O1
InChIInChI=1S/C9H9NO2S/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H2,10,13)
InChIKeyZOHVHNZPAGHKKO-UHFFFAOYSA-N
XLogP1.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine-3-carbothioamide?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-3-carbothioamide (CID 2779081) is 2,3-dihydro-1,4-benzodioxine-3-carbothioamide.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-3-carbothioamide?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-3-carbothioamide is NC(=S)C1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-3-carbothioamide?
The InChIKey is ZOHVHNZPAGHKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H2,10,13).
What are the key properties of 2,3-dihydro-1,4-benzodioxine-3-carbothioamide?
2,3-dihydro-1,4-benzodioxine-3-carbothioamide has a molecular weight of 195.24 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine-3-carbothioamide is sourced from PubChem (CID 2779081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).