2,3-dihydro-1,4-benzodioxine-6-thiol

C8H8O2S — CID 2758837

IUPAC2,3-dihydro-1,4-benzodioxine-6-thiol
SMILESSc1ccc2c(c1)OCCO2
InChIInChI=1S/C8H8O2S/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-2,5,11H,3-4H2
InChIKeyAJTXRGFHGWXIOZ-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.75
Rot. Bonds

About 2,3-dihydro-1,4-benzodioxine-6-thiol

2,3-dihydro-1,4-benzodioxine-6-thiol (PubChem CID 2758837) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-6-thiol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-6-thiol
PubChem CID2758837
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name2,3-dihydro-1,4-benzodioxine-6-thiol
SMILESSc1ccc2c(c1)OCCO2
InChIInChI=1S/C8H8O2S/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-2,5,11H,3-4H2
InChIKeyAJTXRGFHGWXIOZ-UHFFFAOYSA-N
XLogP1.75
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine-6-thiol?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-6-thiol (CID 2758837) is 2,3-dihydro-1,4-benzodioxine-6-thiol.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-6-thiol?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-6-thiol is Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-6-thiol?
The InChIKey is AJTXRGFHGWXIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-2,5,11H,3-4H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxine-6-thiol?
2,3-dihydro-1,4-benzodioxine-6-thiol has a molecular weight of 168.22 g/mol, XLogP of 1.75, 0 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-6-thiol is sourced from PubChem (CID 2758837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).