(1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide

C13H18O2S — CID 10331785

IUPAC(1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
SMILESC[C@H]1CCC2=CCCC3=CS(=O)(=O)[C@H]1[C@@]32C
InChIInChI=1S/C13H18O2S/c1-9-6-7-10-4-3-5-11-8-16(14,15)12(9)13(10,11)2/h4,8-9,12H,3,5-7H2,1-2H3/t9-,12+,13+/m0/s1
InChIKeyGYVRFVIEOCUDCD-ZWKOPEQDSA-N
MW238.35 g/mol
LogP2.82
Rot. Bonds

About (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide

(1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide (PubChem CID 10331785) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide.

Molecular Properties

Compound Name(1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
PubChem CID10331785
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
SMILESC[C@H]1CCC2=CCCC3=CS(=O)(=O)[C@H]1[C@@]32C
InChIInChI=1S/C13H18O2S/c1-9-6-7-10-4-3-5-11-8-16(14,15)12(9)13(10,11)2/h4,8-9,12H,3,5-7H2,1-2H3/t9-,12+,13+/m0/s1
InChIKeyGYVRFVIEOCUDCD-ZWKOPEQDSA-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
3-Methyl-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
CID 14968907
4,4-dimethyl-5,6,7,7a-tetrahydro-1H-2-benzothiophene 2,2-dioxide
CID 54431683
(3aS)-3-[(2R)-5-tert-butylsulfonylpentan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene
CID 89641005
3-butyl-5-cyclohexyl-3-ethyl-5a,6,7,8,9,9a-hexahydro-2H-1lambda6-benzothiepine 1,1-dioxide
CID 140436861
3-Methyl-2-[(2,6,6-trimethylcyclohex-2-en-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597148
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
(8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174413668
3-Methyl-2-[(2,3,3-trimethylcyclohexen-1-yl)methyl]-2,5-dihydrothiophene 1,1-dioxide
CID 175337789
10,10-Dimethyl-2lambda6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide
CID 10037221

Frequently Asked Questions

What is the IUPAC name of (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The IUPAC name of (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide (CID 10331785) is (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide.
What is the SMILES notation for (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The canonical SMILES for (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide is C[C@H]1CCC2=CCCC3=CS(=O)(=O)[C@H]1[C@@]32C.
What is the InChIKey of (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
The InChIKey is GYVRFVIEOCUDCD-ZWKOPEQDSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9-6-7-10-4-3-5-11-8-16(14,15)12(9)13(10,11)2/h4,8-9,12H,3,5-7H2,1-2H3/t9-,12+,13+/m0/s1.
What are the key properties of (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide?
(1R,11S,12R)-11,12-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 (1R,11S,12R)-11,12-dimethyl-2λ6-thiatricyclo[6.3.1.04,12]dodeca-3,7-diene 2,2-dioxide is sourced from PubChem (CID 10331785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).