1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide

C7H12O3S — CID 166854504

IUPAC1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide
SMILESCC12CCOS(=O)(=O)C1(C)C2
InChIInChI=1S/C7H12O3S/c1-6-3-4-10-11(8,9)7(6,2)5-6/h3-5H2,1-2H3
InChIKeyFWEMQDXEGJPQAU-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.91
Rot. Bonds

About 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide

1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide (PubChem CID 166854504) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide.

Molecular Properties

Compound Name1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide
PubChem CID166854504
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide
SMILESCC12CCOS(=O)(=O)C1(C)C2
InChIInChI=1S/C7H12O3S/c1-6-3-4-10-11(8,9)7(6,2)5-6/h3-5H2,1-2H3
InChIKeyFWEMQDXEGJPQAU-UHFFFAOYSA-N
XLogP0.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-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

3,3-dimethyl-1,5,2,4-dioxadithiane 2,2,4,4-tetraoxide
CID 58781649
1,4-dimethylbicyclo[2.1.0]pentane;ethane
CID 142181185
4-methyl-4-(2-methylpropyl)oxathiazinane 2,2-dioxide
CID 122549030
(5S)-4,5-dimethyltricyclo[3.2.1.11,4]nonane
CID 140892136
(4R,13R)-4-ethyl-13-methyl-10-oxa-9λ6-thia-8-azatetracyclo[5.5.1.11,7.04,13]tetradecane 9,9-dioxide
CID 138531912
1-imino-4,4,6,6-tetramethylthiocane 1-oxide
CID 122692152
tert-butyl (4,4-dimethyl-2,2-dioxooxathiazinan-3-yl) carbonate
CID 87699008
2,3a,10a-trimethyl-1,3,4,5,7,8,9,10-octahydrooxonino[4,5-c]pyrrole
CID 144707854
N-[(4-methyloxan-4-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104925172
4,4,6,6-tetramethyl-1,5-oxazocane
CID 59421161
3,3,5,5-tetramethyl-1,4-thiazinane 1,1-dioxide
CID 21394477
4-methyl-4-[(4-methyloxan-4-yl)methyl]oxane
CID 143821353

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide?
The IUPAC name of 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide (CID 166854504) is 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide.
What is the SMILES notation for 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide?
The canonical SMILES for 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide is CC12CCOS(=O)(=O)C1(C)C2.
What is the InChIKey of 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide?
The InChIKey is FWEMQDXEGJPQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6-3-4-10-11(8,9)7(6,2)5-6/h3-5H2,1-2H3.
What are the key properties of 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide?
1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide has a molecular weight of 176.24 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-oxa-2λ6-thiabicyclo[4.1.0]heptane 2,2-dioxide is sourced from PubChem (CID 166854504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).