(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide

C10H14O2S — CID 10262143

IUPAC(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C10H14O2S/c11-13(12)5-9-7-1-2-8(4-3-7)10(9)6-13/h1-2,7-10H,3-6H2/t7-,8+,9-,10+
InChIKeyBXEHFOFOUIKEKE-YNFQOJQRSA-N
MW198.29 g/mol
LogP1.24
Rot. Bonds

About (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide

(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide (PubChem CID 10262143) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
PubChem CID10262143
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
SMILESO=S1(=O)C[C@@H]2[C@H](C1)[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C10H14O2S/c11-13(12)5-9-7-1-2-8(4-3-7)10(9)6-13/h1-2,7-10H,3-6H2/t7-,8+,9-,10+
InChIKeyBXEHFOFOUIKEKE-YNFQOJQRSA-N
XLogP1.24
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 ≤ 51.24
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

4,7-Ethanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide
CID 145260
4-Thiatricyclo[5.2.2.02,6]undec-8-ene
CID 429400
3lambda6,9lambda6-Dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide
CID 134976032
Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-, 2,2-dioxide
CID 145257
4lambda6-Thiatetracyclo[5.4.2.02,6.08,11]trideca-2(6),9,12-triene 4,4-dioxide
CID 429399
5,6-Bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene
CID 54344047
(1R,7S)-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 10241849
(1S,2R,6S,7R)-4-thiatricyclo[5.2.2.02,6]undec-8-ene
CID 10329678
(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 13225298
8,9,10-Trimethylidene-4lambda6-thiatricyclo[5.2.2.02,6]undec-2(6)-ene 4,4-dioxide
CID 15204457
12lambda6-Thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 24209206
1,3,3a,4,6,7,8,9,9a,9b-Decahydronaphtho[1,2-c]thiophene 2,2-dioxide
CID 24209428

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide?
The IUPAC name of (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide (CID 10262143) is (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide.
What is the SMILES notation for (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide?
The canonical SMILES for (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide is O=S1(=O)C[C@@H]2[C@H](C1)[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide?
The InChIKey is BXEHFOFOUIKEKE-YNFQOJQRSA-N. The full InChI is InChI=1S/C10H14O2S/c11-13(12)5-9-7-1-2-8(4-3-7)10(9)6-13/h1-2,7-10H,3-6H2/t7-,8+,9-,10+.
What are the key properties of (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide?
(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide has a molecular weight of 198.29 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide is sourced from PubChem (CID 10262143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).