(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

C21H32O2S — CID 155929172

IUPAC(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
SMILESC=CCCC[C@@H]1[C@@H]2[C@@H]([C@H](C=C)C[C@@H]2C=C)[C@H](CCCC=C)S1(=O)=O
InChIInChI=1S/C21H32O2S/c1-5-9-11-13-18-20-16(7-3)15-17(8-4)21(20)19(24(18,22)23)14-12-10-6-2/h5-8,16-21H,1-4,9-15H2/t16-,17+,18+,19-,20+,21-
InChIKeyMIHRWXMIGUDJNL-RFUSENCQSA-N
MW348.55 g/mol
LogP5.11
Rot. Bonds10

About (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

(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 (PubChem CID 155929172) has the molecular formula C21H32O2S and a molecular weight of 348.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155929172
Molecular FormulaC21H32O2S
Molecular Weight348.55 g/mol
Exact Mass348.21
IUPAC Name(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
SMILESC=CCCC[C@@H]1[C@@H]2[C@@H]([C@H](C=C)C[C@@H]2C=C)[C@H](CCCC=C)S1(=O)=O
InChIInChI=1S/C21H32O2S/c1-5-9-11-13-18-20-16(7-3)15-17(8-4)21(20)19(24(18,22)23)14-12-10-6-2/h5-8,16-21H,1-4,9-15H2/t16-,17+,18+,19-,20+,21-
InChIKeyMIHRWXMIGUDJNL-RFUSENCQSA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.11
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'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(2S,3R,5S,6R)-3,5-bis(hex-5-enyl)-4lambda6-thiatricyclo[5.2.1.02,6]dec-8-ene 4,4-dioxide
CID 155929173
(1S,3R,4R,5R,7S,11R)-5-ethenyl-5-methyl-3-prop-2-enyl-2lambda6-thiatricyclo[5.3.1.04,11]undec-8-ene 2,2-dioxide
CID 155929174
(1S,2Z,7S,9R,13Z,15R,16S,17R)-8lambda6-thiatetracyclo[13.2.1.07,17.09,16]octadeca-2,13-diene 8,8-dioxide
CID 155929175
4,6-bis(ethenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophene 1,1-dioxide
CID 68010716
7,9-Bis(ethenyl)-2lambda6-thiaspiro[4.4]nonane 2,2-dioxide
CID 68010718

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCCC[C@@H]1[C@@H]2[C@@H]([C@H](C=C)C[C@@H]2C=C)[C@H](CCCC=C)S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is MIHRWXMIGUDJNL-RFUSENCQSA-N. The full InChI is InChI=1S/C21H32O2S/c1-5-9-11-13-18-20-16(7-3)15-17(8-4)21(20)19(24(18,22)23)14-12-10-6-2/h5-8,16-21H,1-4,9-15H2/t16-,17+,18+,19-,20+,21-.
What are the key properties of (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?
(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 has a molecular weight of 348.55 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155929172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).