6-thiophen-3-yl-1,4-dioxepan-6-ol

C9H12O3S — CID 126981802

IUPAC6-thiophen-3-yl-1,4-dioxepan-6-ol
SMILESOC1(c2ccsc2)COCCOC1
InChIInChI=1S/C9H12O3S/c10-9(8-1-4-13-5-8)6-11-2-3-12-7-9/h1,4-5,10H,2-3,6-7H2
InChIKeyAKGDITTWPVWALU-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.98
Rot. Bonds1

About 6-thiophen-3-yl-1,4-dioxepan-6-ol

6-thiophen-3-yl-1,4-dioxepan-6-ol (PubChem CID 126981802) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 6-thiophen-3-yl-1,4-dioxepan-6-ol.

Molecular Properties

Compound Name6-thiophen-3-yl-1,4-dioxepan-6-ol
PubChem CID126981802
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name6-thiophen-3-yl-1,4-dioxepan-6-ol
SMILESOC1(c2ccsc2)COCCOC1
InChIInChI=1S/C9H12O3S/c10-9(8-1-4-13-5-8)6-11-2-3-12-7-9/h1,4-5,10H,2-3,6-7H2
InChIKeyAKGDITTWPVWALU-UHFFFAOYSA-N
XLogP0.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-thiophen-3-yl-1,4-dioxepan-6-ol 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 6-thiophen-3-yl-1,4-dioxepan-6-ol?
The IUPAC name of 6-thiophen-3-yl-1,4-dioxepan-6-ol (CID 126981802) is 6-thiophen-3-yl-1,4-dioxepan-6-ol.
What is the SMILES notation for 6-thiophen-3-yl-1,4-dioxepan-6-ol?
The canonical SMILES for 6-thiophen-3-yl-1,4-dioxepan-6-ol is OC1(c2ccsc2)COCCOC1.
What is the InChIKey of 6-thiophen-3-yl-1,4-dioxepan-6-ol?
The InChIKey is AKGDITTWPVWALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c10-9(8-1-4-13-5-8)6-11-2-3-12-7-9/h1,4-5,10H,2-3,6-7H2.
What are the key properties of 6-thiophen-3-yl-1,4-dioxepan-6-ol?
6-thiophen-3-yl-1,4-dioxepan-6-ol has a molecular weight of 200.26 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-3-yl-1,4-dioxepan-6-ol is sourced from PubChem (CID 126981802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).