(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide

C8H8O3S2 — CID 15785534

IUPAC(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
SMILESO=S1C2C=C[C@H]1[C@@H]1[C@H]2C=CS1(=O)=O
InChIInChI=1S/C8H8O3S2/c9-12-6-1-2-7(12)8-5(6)3-4-13(8,10)11/h1-8H/t5-,6?,7-,8-,12?/m0/s1
InChIKeyNBYGCNMXGWRJQJ-MKJZHEKASA-N
MW216.28 g/mol
LogP-0.02
Rot. Bonds

About (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide

(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide (PubChem CID 15785534) has the molecular formula C8H8O3S2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide.

Molecular Properties

Compound Name(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
PubChem CID15785534
Molecular FormulaC8H8O3S2
Molecular Weight216.28 g/mol
Exact Mass215.99
IUPAC Name(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide
SMILESO=S1C2C=C[C@H]1[C@@H]1[C@H]2C=CS1(=O)=O
InChIInChI=1S/C8H8O3S2/c9-12-6-1-2-7(12)8-5(6)3-4-13(8,10)11/h1-8H/t5-,6?,7-,8-,12?/m0/s1
InChIKeyNBYGCNMXGWRJQJ-MKJZHEKASA-N
XLogP-0.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-Methanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide, (3aalpha,4alpha,7alpha,7aalpha)-
CID 145259
2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
2,4,5,6-Tetrafluoro-3lambda6,10-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3-dioxide
CID 134959115
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
(2R,6S)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 21122530
(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 101190092
(1S,2S,6R,7R)-3,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 10-oxide
CID 101238117
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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide?
The IUPAC name of (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide (CID 15785534) is (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide.
What is the SMILES notation for (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide?
The canonical SMILES for (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide is O=S1C2C=C[C@H]1[C@@H]1[C@H]2C=CS1(=O)=O.
What is the InChIKey of (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide?
The InChIKey is NBYGCNMXGWRJQJ-MKJZHEKASA-N. The full InChI is InChI=1S/C8H8O3S2/c9-12-6-1-2-7(12)8-5(6)3-4-13(8,10)11/h1-8H/t5-,6?,7-,8-,12?/m0/s1.
What are the key properties of (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide?
(1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide has a molecular weight of 216.28 g/mol, XLogP of -0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-3lambda6,10lambda4-dithiatricyclo[5.2.1.02,6]deca-4,8-diene 3,3,10-trioxide is sourced from PubChem (CID 15785534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).