(1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide

C16H22O2S — CID 155929174

IUPAC(1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide
SMILESC=CC[C@@H]1[C@@H]2[C@H]3[C@H](C=CC[C@@H]3S1(=O)=O)C[C@]2(C)C=C
InChIInChI=1S/C16H22O2S/c1-4-7-13-15-14-11(10-16(15,3)5-2)8-6-9-12(14)19(13,17)18/h4-6,8,11-15H,1-2,7,9-10H2,3H3/t11-,12+,13-,14+,15-,16+/m1/s1
InChIKeyARKNGOMFIAZXKD-TWHJKIGZSA-N
MW278.42 g/mol
LogP3.13
Rot. Bonds3

About (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide

(1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide (PubChem CID 155929174) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide.

Molecular Properties

Compound Name(1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide
PubChem CID155929174
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide
SMILESC=CC[C@@H]1[C@@H]2[C@H]3[C@H](C=CC[C@@H]3S1(=O)=O)C[C@]2(C)C=C
InChIInChI=1S/C16H22O2S/c1-4-7-13-15-14-11(10-16(15,3)5-2)8-6-9-12(14)19(13,17)18/h4-6,8,11-15H,1-2,7,9-10H2,3H3/t11-,12+,13-,14+,15-,16+/m1/s1
InChIKeyARKNGOMFIAZXKD-TWHJKIGZSA-N
XLogP3.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.13
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-Methanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide, (3aalpha,4alpha,7alpha,7aalpha)-
CID 145259
4,7-Methanobenzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-2,2-dioxide
CID 145022
(2R,6S)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 21122530
1,3-Diallyl-1,3,3a,4,7,7a-hexahydro-4,7-methano-2-benzothiophene 2,2-dioxide
CID 122205113
(1R,3S,3aR,4S,6R,6aS)-4,6-bis(ethenyl)-1,3-bis(hex-5-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 122205117
(3S)-3-[(Z)-hept-1-enyl]-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 134887074
(3S)-3-[(E)-hept-1-enyl]-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 134887383
trimethyl-[(3R,5R)-5-methyl-4,4-dioxo-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-en-3-yl]silane
CID 134898114
(2R,3S,5R,6S)-3,5-bis(prop-2-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929168
(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2lambda6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide
CID 155929169
(2S,3R,5S,6R)-3,5-bis(pent-4-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929170
(1S,3R,3aS,4R,6S,6aR)-4,6-bis(ethenyl)-1,3-bis(pent-4-enyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophene 2,2-dioxide
CID 155929172

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide?
The IUPAC name of (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide (CID 155929174) is (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide.
What is the SMILES notation for (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide?
The canonical SMILES for (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide is C=CC[C@@H]1[C@@H]2[C@H]3[C@H](C=CC[C@@H]3S1(=O)=O)C[C@]2(C)C=C.
What is the InChIKey of (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide?
The InChIKey is ARKNGOMFIAZXKD-TWHJKIGZSA-N. The full InChI is InChI=1S/C16H22O2S/c1-4-7-13-15-14-11(10-16(15,3)5-2)8-6-9-12(14)19(13,17)18/h4-6,8,11-15H,1-2,7,9-10H2,3H3/t11-,12+,13-,14+,15-,16+/m1/s1.
What are the key properties of (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide?
(1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide has a molecular weight of 278.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2λ6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide is sourced from PubChem (CID 155929174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).