3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide

C9H12O3S — CID 126675066

IUPAC3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide
SMILESO=S1(=O)CCOC2=CCCC=C2C1
InChIInChI=1S/C9H12O3S/c10-13(11)6-5-12-9-4-2-1-3-8(9)7-13/h3-4H,1-2,5-7H2
InChIKeyMCXCKUISNSERAF-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.04
Rot. Bonds

About 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide

3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide (PubChem CID 126675066) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide.

Molecular Properties

Compound Name3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide
PubChem CID126675066
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide
SMILESO=S1(=O)CCOC2=CCCC=C2C1
InChIInChI=1S/C9H12O3S/c10-13(11)6-5-12-9-4-2-1-3-8(9)7-13/h3-4H,1-2,5-7H2
InChIKeyMCXCKUISNSERAF-UHFFFAOYSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide 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 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide?
The IUPAC name of 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide (CID 126675066) is 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide.
What is the SMILES notation for 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide?
The canonical SMILES for 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide is O=S1(=O)CCOC2=CCCC=C2C1.
What is the InChIKey of 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide?
The InChIKey is MCXCKUISNSERAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c10-13(11)6-5-12-9-4-2-1-3-8(9)7-13/h3-4H,1-2,5-7H2.
What are the key properties of 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide?
3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide has a molecular weight of 200.26 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,8-tetrahydro-2H-1,4λ6-benzoxathiepine 4,4-dioxide is sourced from PubChem (CID 126675066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).