8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid

C17H20O6S2 — CID 86753361

IUPAC8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C1c2cc(CCCCO)ccc2OCc2ccsc21
InChIInChI=1S/C16H16O3S.CH4O3S/c17-7-2-1-3-11-4-5-14-13(9-11)15(18)16-12(10-19-14)6-8-20-16;1-5(2,3)4/h4-6,8-9,17H,1-3,7,10H2;1H3,(H,2,3,4)
InChIKeyOYBHCZYKNFQNLT-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.69
Rot. Bonds4

About 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid

8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid (PubChem CID 86753361) has the molecular formula C17H20O6S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid.

Molecular Properties

Compound Name8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid
PubChem CID86753361
Molecular FormulaC17H20O6S2
Molecular Weight384.48 g/mol
Exact Mass384.07
IUPAC Name8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C1c2cc(CCCCO)ccc2OCc2ccsc21
InChIInChI=1S/C16H16O3S.CH4O3S/c17-7-2-1-3-11-4-5-14-13(9-11)15(18)16-12(10-19-14)6-8-20-16;1-5(2,3)4/h4-6,8-9,17H,1-3,7,10H2;1H3,(H,2,3,4)
InChIKeyOYBHCZYKNFQNLT-UHFFFAOYSA-N
XLogP2.69
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid?
The IUPAC name of 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid (CID 86753361) is 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid.
What is the SMILES notation for 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid?
The canonical SMILES for 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid is CS(=O)(=O)O.O=C1c2cc(CCCCO)ccc2OCc2ccsc21.
What is the InChIKey of 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid?
The InChIKey is OYBHCZYKNFQNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S.CH4O3S/c17-7-2-1-3-11-4-5-14-13(9-11)15(18)16-12(10-19-14)6-8-20-16;1-5(2,3)4/h4-6,8-9,17H,1-3,7,10H2;1H3,(H,2,3,4).
What are the key properties of 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid?
8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid has a molecular weight of 384.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxybutyl)-4H-thieno[3,2-c][1]benzoxepin-10-one;methanesulfonic acid is sourced from PubChem (CID 86753361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).