10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide

C13H18O2S — CID 10037221

IUPAC10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
SMILESCC1(C)CC2=CCCC3=CS(=O)(=O)C(C1)C32
InChIInChI=1S/C13H18O2S/c1-13(2)6-9-4-3-5-10-8-16(14,15)11(7-13)12(9)10/h4,8,11-12H,3,5-7H2,1-2H3
InChIKeyFIUGERVCLHFRRV-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.82
Rot. Bonds

About 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide

10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide (PubChem CID 10037221) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide.

Molecular Properties

Compound Name10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
PubChem CID10037221
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
SMILESCC1(C)CC2=CCCC3=CS(=O)(=O)C(C1)C32
InChIInChI=1S/C13H18O2S/c1-13(2)6-9-4-3-5-10-8-16(14,15)11(7-13)12(9)10/h4,8,11-12H,3,5-7H2,1-2H3
InChIKeyFIUGERVCLHFRRV-UHFFFAOYSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3a,4,5,6,7,8,9,9a-Octahydrobenzo[f][1]benzothiole 1,1-dioxide
CID 134934440
10,10,12-Trimethyl-2lambda6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
CID 9992408
10,10,12-Trimethyl-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene
CID 10262923
(1R,11S,12R)-11,12-dimethyl-2lambda6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
CID 10331785
3-Methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
CID 14968907
3-Methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597148
3,3-Dimethyl-7-methylsulfinylbicyclo[3.3.1]non-1-ene
CID 170008102
3,3-Dimethyl-7-methylsulfonylbicyclo[3.3.1]non-1-ene
CID 170008590
3-[2-(2,6,6-Trimethylcyclohexen-1-yl)ethyl]-2,5-dihydrothiophene 1,1-dioxide
CID 171055866
3-Methyl-2-[(2,3,3-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
CID 175337789
10,10-Dimethyl-2-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene
CID 10035909
9,9,12-Trimethyl-2lambda6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
CID 10377540

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The IUPAC name of 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide (CID 10037221) is 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide.
What is the SMILES notation for 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The canonical SMILES for 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide is CC1(C)CC2=CCCC3=CS(=O)(=O)C(C1)C32.
What is the InChIKey of 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The InChIKey is FIUGERVCLHFRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-13(2)6-9-4-3-5-10-8-16(14,15)11(7-13)12(9)10/h4,8,11-12H,3,5-7H2,1-2H3.
What are the key properties of 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide has a molecular weight of 238.35 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide is sourced from PubChem (CID 10037221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).