3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide

C7H10O2S — CID 54309768

IUPAC3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide
SMILESO=S1(=O)C2C3CCC(C3)C21
InChIInChI=1S/C7H10O2S/c8-10(9)6-4-1-2-5(3-4)7(6)10/h4-7H,1-3H2
InChIKeySKBJJOXMMTWBCB-UHFFFAOYSA-N
MW158.22 g/mol
LogP0.58
Rot. Bonds

About 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide

3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide (PubChem CID 54309768) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide.

Molecular Properties

Compound Name3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide
PubChem CID54309768
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide
SMILESO=S1(=O)C2C3CCC(C3)C21
InChIInChI=1S/C7H10O2S/c8-10(9)6-4-1-2-5(3-4)7(6)10/h4-7H,1-3H2
InChIKeySKBJJOXMMTWBCB-UHFFFAOYSA-N
XLogP0.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
tricyclo[4.2.1.12,4]decan-5-amine
CID 123976925
(1R,5S)-3λ6-thiabicyclo[3.1.0]hexane 3,3-dioxide
CID 11116105
2λ6-thiabicyclo[1.1.0]butane 2,2-dioxide
CID 155092335
(1S,4S,7S,10S)-pentacyclo[8.2.1.14,7.02,9.03,8]tetradecane
CID 124764509
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
tricyclo[4.3.1.12,5]undecane
CID 13070377
(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane
CID 124938048
nonadecacyclo[27.23.1.14,44.06,43.09,42.011,40.014,39.016,37.019,36.021,34.024,33.026,31.030,51.032,49.035,48.038,47.041,46.045,50.052,54]tetrapentacontane
CID 101083105
bicyclo[2.2.1]heptane-2,3-dicarbaldehyde
CID 13411221
bicyclo[2.2.0]hexane
CID 158697132

Frequently Asked Questions

What is the IUPAC name of 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide?
The IUPAC name of 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide (CID 54309768) is 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide.
What is the SMILES notation for 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide?
The canonical SMILES for 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide is O=S1(=O)C2C3CCC(C3)C21.
What is the InChIKey of 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide?
The InChIKey is SKBJJOXMMTWBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c8-10(9)6-4-1-2-5(3-4)7(6)10/h4-7H,1-3H2.
What are the key properties of 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide?
3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide has a molecular weight of 158.22 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3λ6-thiatricyclo[3.2.1.02,4]octane 3,3-dioxide is sourced from PubChem (CID 54309768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).