3,4-dihydro-2H-1,5-benzodioxepine-7-thiol

C9H10O2S — CID 3556879

IUPAC3,4-dihydro-2H-1,5-benzodioxepine-7-thiol
SMILESSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H10O2S/c12-7-2-3-8-9(6-7)11-5-1-4-10-8/h2-3,6,12H,1,4-5H2
InChIKeyXBLKRYDMZYKNFI-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.14
Rot. Bonds

About 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol

3,4-dihydro-2H-1,5-benzodioxepine-7-thiol (PubChem CID 3556879) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepine-7-thiol
PubChem CID3556879
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepine-7-thiol
SMILESSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H10O2S/c12-7-2-3-8-9(6-7)11-5-1-4-10-8/h2-3,6,12H,1,4-5H2
InChIKeyXBLKRYDMZYKNFI-UHFFFAOYSA-N
XLogP2.14
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.14
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 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol (CID 3556879) is 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol is Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol?
The InChIKey is XBLKRYDMZYKNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c12-7-2-3-8-9(6-7)11-5-1-4-10-8/h2-3,6,12H,1,4-5H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol?
3,4-dihydro-2H-1,5-benzodioxepine-7-thiol has a molecular weight of 182.24 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepine-7-thiol is sourced from PubChem (CID 3556879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).