3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol

C15H20O5S — CID 104521053

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol
SMILESO=S1(=O)CCCCC1C(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20O5S/c16-15(14-4-1-2-9-21(14,17)18)11-5-6-12-13(10-11)20-8-3-7-19-12/h5-6,10,14-16H,1-4,7-9H2
InChIKeyGLIRYHKTVKOBML-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.85
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol (PubChem CID 104521053) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol
PubChem CID104521053
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol
SMILESO=S1(=O)CCCCC1C(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H20O5S/c16-15(14-4-1-2-9-21(14,17)18)11-5-6-12-13(10-11)20-8-3-7-19-12/h5-6,10,14-16H,1-4,7-9H2
InChIKeyGLIRYHKTVKOBML-UHFFFAOYSA-N
XLogP1.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol
CID 104661167
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde
CID 82082379
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(3,4-dihydro-2H-pyran-6-yl)methanol
CID 102646519
(1,1-dioxothian-2-yl)-[2-(trifluoromethyl)phenyl]methanol
CID 115795998
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-iodophenyl)methanol
CID 61101436
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol (CID 104521053) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol is O=S1(=O)CCCCC1C(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol?
The InChIKey is GLIRYHKTVKOBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c16-15(14-4-1-2-9-21(14,17)18)11-5-6-12-13(10-11)20-8-3-7-19-12/h5-6,10,14-16H,1-4,7-9H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol has a molecular weight of 312.39 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol is sourced from PubChem (CID 104521053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).