5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide

C8H12O3S — CID 13301262

IUPAC5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide
SMILESO=S1(=O)COC2=C1CCCCC2
InChIInChI=1S/C8H12O3S/c9-12(10)6-11-7-4-2-1-3-5-8(7)12/h1-6H2
InChIKeyYADGUMVZVRLRQT-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.56
Rot. Bonds

About 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide

5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide (PubChem CID 13301262) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide
PubChem CID13301262
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide
SMILESO=S1(=O)COC2=C1CCCCC2
InChIInChI=1S/C8H12O3S/c9-12(10)6-11-7-4-2-1-3-5-8(7)12/h1-6H2
InChIKeyYADGUMVZVRLRQT-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide 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

10-oxabicyclo[7.1.0]dec-1(9)-ene
CID 141387056
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene 1,1-dioxide
CID 135036431
4,5,6,7-tetrahydro-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 153015053
2-(oxolan-2-ylidene)oxane
CID 57148982
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
1,3-dioxacyclopentadecane-4,15-dione
CID 54430729
1,6-dioxacyclotridecane-7,13-dione
CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
oxacyclododecane-2,12-dione
CID 14785770
methanol;7-oxabicyclo[4.1.0]hept-1(6)-ene
CID 175081265
1,4,5,6,7,8,9,10-octahydrocycloocta[d]oxathiine 3-oxide
CID 101180943

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide?
The IUPAC name of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide (CID 13301262) is 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide.
What is the SMILES notation for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide?
The canonical SMILES for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide is O=S1(=O)COC2=C1CCCCC2.
What is the InChIKey of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide?
The InChIKey is YADGUMVZVRLRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c9-12(10)6-11-7-4-2-1-3-5-8(7)12/h1-6H2.
What are the key properties of 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide?
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide has a molecular weight of 188.25 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxathiole 3,3-dioxide is sourced from PubChem (CID 13301262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).