(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide

C19H28O2S — CID 155929169

IUPAC(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide
SMILESC=CCCC[C@@H]1[C@@H]2[C@H]3[C@H](/C=C\CCC[C@@H]3S1(=O)=O)C[C@@H]2C=C
InChIInChI=1S/C19H28O2S/c1-3-5-7-11-16-18-14(4-2)13-15-10-8-6-9-12-17(19(15)18)22(16,20)21/h3-4,8,10,14-19H,1-2,5-7,9,11-13H2/b10-8-/t14-,15+,16+,17-,18+,19-/m0/s1
InChIKeyMPFZKUASHFQRFN-FCAIUVHJSA-N
MW320.50 g/mol
LogP4.30
Rot. Bonds5

About (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide

(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide (PubChem CID 155929169) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide.

Molecular Properties

Compound Name(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide
PubChem CID155929169
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide
SMILESC=CCCC[C@@H]1[C@@H]2[C@H]3[C@H](/C=C\CCC[C@@H]3S1(=O)=O)C[C@@H]2C=C
InChIInChI=1S/C19H28O2S/c1-3-5-7-11-16-18-14(4-2)13-15-10-8-6-9-12-17(19(15)18)22(16,20)21/h3-4,8,10,14-19H,1-2,5-7,9,11-13H2/b10-8-/t14-,15+,16+,17-,18+,19-/m0/s1
InChIKeyMPFZKUASHFQRFN-FCAIUVHJSA-N
XLogP4.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(1S,6S,8R,13R,14S,15R)-7lambda6-thiatetracyclo[11.2.1.06,15.08,14]hexadeca-2,11-diene 7,7-dioxide
CID 122205119
(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
(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,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide?
The IUPAC name of (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide (CID 155929169) is (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide.
What is the SMILES notation for (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide?
The canonical SMILES for (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide is C=CCCC[C@@H]1[C@@H]2[C@H]3[C@H](/C=C\CCC[C@@H]3S1(=O)=O)C[C@@H]2C=C.
What is the InChIKey of (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide?
The InChIKey is MPFZKUASHFQRFN-FCAIUVHJSA-N. The full InChI is InChI=1S/C19H28O2S/c1-3-5-7-11-16-18-14(4-2)13-15-10-8-6-9-12-17(19(15)18)22(16,20)21/h3-4,8,10,14-19H,1-2,5-7,9,11-13H2/b10-8-/t14-,15+,16+,17-,18+,19-/m0/s1.
What are the key properties of (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide?
(1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide has a molecular weight of 320.50 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,7S,8Z,13R)-5-ethenyl-3-pent-4-enyl-2λ6-thiatricyclo[5.5.1.04,13]tridec-8-ene 2,2-dioxide is sourced from PubChem (CID 155929169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).