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

C10H14O2S — CID 101190092

IUPAC(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
SMILESO=S1(=O)C/C2=C/C/C=C\CCC2C1
InChIInChI=1S/C10H14O2S/c11-13(12)7-9-5-3-1-2-4-6-10(9)8-13/h1-2,5,10H,3-4,6-8H2/b2-1-,9-5-
InChIKeyOISHOYDTPGURFW-HBRSPCJUSA-N
MW198.29 g/mol
LogP1.70
Rot. Bonds

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

(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide (PubChem CID 101190092) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide.

Molecular Properties

Compound Name(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
PubChem CID101190092
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
SMILESO=S1(=O)C/C2=C/C/C=C\CCC2C1
InChIInChI=1S/C10H14O2S/c11-13(12)7-9-5-3-1-2-4-6-10(9)8-13/h1-2,5,10H,3-4,6-8H2/b2-1-,9-5-
InChIKeyOISHOYDTPGURFW-HBRSPCJUSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
2-Thiabicyclo[2.2.1]hept-5-ene 2,2-dioxide
CID 12845637
(3aE,6Z)-4-methyl-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 11816692
(1S,2S,6S,7R)-3lambda4,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,10-dioxide
CID 15785532
(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
CID 15785534
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
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
8-Thiabicyclo[6.3.0]undeca-3,10-diene-8,8-dioxide
CID 5364374
(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
(3AR,7AS)-1,3,3A,4,7,7A-Hexahydro-2-benzothiophene 2,2-dioxide
CID 24209373

Frequently Asked Questions

What is the IUPAC name of (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide?
The IUPAC name of (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide (CID 101190092) is (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide.
What is the SMILES notation for (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide?
The canonical SMILES for (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide is O=S1(=O)C/C2=C/C/C=C\CCC2C1.
What is the InChIKey of (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide?
The InChIKey is OISHOYDTPGURFW-HBRSPCJUSA-N. The full InChI is InChI=1S/C10H14O2S/c11-13(12)7-9-5-3-1-2-4-6-10(9)8-13/h1-2,5,10H,3-4,6-8H2/b2-1-,9-5-.
What are the key properties of (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide?
(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide has a molecular weight of 198.29 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide is sourced from PubChem (CID 101190092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).