ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide

C47H112O10S4 — CID 158000928

IUPACethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)CC2CC3CC2C1C3.O=S1(=O)CCCC1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC2C1C3
InChIInChI=1S/C8H12O2S.C7H10O3S.C4H8O2S.C3H6O3S.12C2H6.CH4/c9-11(10)4-6-1-5-2-7(6)8(11)3-5;8-11(9)7-3-4-1-5(7)6(2-4)10-11;5-7(6)3-1-2-4-7;4-7(5)3-1-2-6-7;12*1-2;/h5-8H,1-4H2;4-7H,1-3H2;1-4H2;1-3H2;12*1-2H3;1H4
InChIKeyFDSMOFURYBHIJS-UHFFFAOYSA-N
MW965.67 g/mol
LogP14.23
Rot. Bonds

About ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide

ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide (PubChem CID 158000928) has the molecular formula C47H112O10S4 and a molecular weight of 965.67 g/mol. Its IUPAC name is ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide.

Molecular Properties

Compound Nameethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide
PubChem CID158000928
Molecular FormulaC47H112O10S4
Molecular Weight965.67 g/mol
Exact Mass964.71
IUPAC Nameethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)CC2CC3CC2C1C3.O=S1(=O)CCCC1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC2C1C3
InChIInChI=1S/C8H12O2S.C7H10O3S.C4H8O2S.C3H6O3S.12C2H6.CH4/c9-11(10)4-6-1-5-2-7(6)8(11)3-5;8-11(9)7-3-4-1-5(7)6(2-4)10-11;5-7(6)3-1-2-4-7;4-7(5)3-1-2-6-7;12*1-2;/h5-8H,1-4H2;4-7H,1-3H2;1-4H2;1-3H2;12*1-2H3;1H4
InChIKeyFDSMOFURYBHIJS-UHFFFAOYSA-N
XLogP14.23
TPSA155.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.67
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide?
The IUPAC name of ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide (CID 158000928) is ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide.
What is the SMILES notation for ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide?
The canonical SMILES for ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=S1(=O)CC2CC3CC2C1C3.O=S1(=O)CCCC1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC2C1C3.
What is the InChIKey of ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide?
The InChIKey is FDSMOFURYBHIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S.C7H10O3S.C4H8O2S.C3H6O3S.12C2H6.CH4/c9-11(10)4-6-1-5-2-7(6)8(11)3-5;8-11(9)7-3-4-1-5(7)6(2-4)10-11;5-7(6)3-1-2-4-7;4-7(5)3-1-2-6-7;12*1-2;/h5-8H,1-4H2;4-7H,1-3H2;1-4H2;1-3H2;12*1-2H3;1H4.
What are the key properties of ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide?
ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide has a molecular weight of 965.67 g/mol, XLogP of 14.23, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;methane;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;oxathiolane 2,2-dioxide;thiolane 1,1-dioxide is sourced from PubChem (CID 158000928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).