(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide

C11H16O2S — CID 11816692

IUPAC(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
SMILESC/C1=C2\CS(=O)(=O)CC2CC/C=C\C1
InChIInChI=1S/C11H16O2S/c1-9-5-3-2-4-6-10-7-14(12,13)8-11(9)10/h2-3,10H,4-8H2,1H3/b3-2-,11-9-
InChIKeyCPOOKZPEGXOGGG-AZXFPFJESA-N
MW212.31 g/mol
LogP2.09
Rot. Bonds

About (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide

(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide (PubChem CID 11816692) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide.

Molecular Properties

Compound Name(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
PubChem CID11816692
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
SMILESC/C1=C2\CS(=O)(=O)CC2CC/C=C\C1
InChIInChI=1S/C11H16O2S/c1-9-5-3-2-4-6-10-7-14(12,13)8-11(9)10/h2-3,10H,4-8H2,1H3/b3-2-,11-9-
InChIKeyCPOOKZPEGXOGGG-AZXFPFJESA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.09
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

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
CID 15785534
(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 101190092
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
(1E,8E)-6lambda6,13lambda6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
CID 139250136
(1E,8E)-2,9-dimethyl-6lambda6,13lambda6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
CID 139250137
1,3,3a,4,7,7a-Hexahydro-2-benzothiophene 2,2-dioxide
CID 145258
(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 1380503
3,4-Dimethyl-2,5-diprop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420273
(1S,3R,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 13443309
(1S,3S,4R)-3-ethyl-2lambda6-thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 15940007
2-Tert-butylsulfonyl-3-ethylbicyclo[2.2.1]hepta-2,5-diene
CID 21609430

Frequently Asked Questions

What is the IUPAC name of (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide?
The IUPAC name of (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide (CID 11816692) is (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide.
What is the SMILES notation for (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide?
The canonical SMILES for (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide is C/C1=C2\CS(=O)(=O)CC2CC/C=C\C1.
What is the InChIKey of (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide?
The InChIKey is CPOOKZPEGXOGGG-AZXFPFJESA-N. The full InChI is InChI=1S/C11H16O2S/c1-9-5-3-2-4-6-10-7-14(12,13)8-11(9)10/h2-3,10H,4-8H2,1H3/b3-2-,11-9-.
What are the key properties of (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide?
(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide has a molecular weight of 212.31 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide is sourced from PubChem (CID 11816692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).