4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide

C20H28O2S3 — CID 141147186

IUPAC4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide
SMILESCCCCCCc1sc2c(c1CCCCCC)S(=O)(=O)c1ccsc1-2
InChIInChI=1S/C20H28O2S3/c1-3-5-7-9-11-15-16(12-10-8-6-4-2)24-19-18-17(13-14-23-18)25(21,22)20(15)19/h13-14H,3-12H2,1-2H3
InChIKeyOGKVVGRILZVLHG-UHFFFAOYSA-N
MW396.64 g/mol
LogP6.87
Rot. Bonds10

About 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide

4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide (PubChem CID 141147186) has the molecular formula C20H28O2S3 and a molecular weight of 396.64 g/mol. Its IUPAC name is 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide.

Molecular Properties

Compound Name4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide
PubChem CID141147186
Molecular FormulaC20H28O2S3
Molecular Weight396.64 g/mol
Exact Mass396.13
IUPAC Name4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide
SMILESCCCCCCc1sc2c(c1CCCCCC)S(=O)(=O)c1ccsc1-2
InChIInChI=1S/C20H28O2S3/c1-3-5-7-9-11-15-16(12-10-8-6-4-2)24-19-18-17(13-14-23-18)25(21,22)20(15)19/h13-14H,3-12H2,1-2H3
InChIKeyOGKVVGRILZVLHG-UHFFFAOYSA-N
XLogP6.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-3-hexyl-7λ6-thiabicyclo[4.1.0]hepta-1(6),2,4-triene 7,7-dioxide
CID 89456377
2,3-didecyl-4-thiophen-2-yl-5-(3,4,5-trithiophen-2-ylthiophen-2-yl)thiophene
CID 54105349
2-hexyl-3-methylthiophene
CID 69043695
3,4-dimethyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 91212420
2,3-didodecylthiophene
CID 66897470
4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene
CID 150204188
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
2-hexylthiophen-3-ol
CID 175348347
3-ethyl-2-hexylthiophene;N-methylmethanamine
CID 142603185
5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide
CID 66924948
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-(2-hexylthiophen-3-yl)prop-2-enal
CID 173172239

Frequently Asked Questions

What is the IUPAC name of 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide?
The IUPAC name of 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide (CID 141147186) is 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide.
What is the SMILES notation for 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide?
The canonical SMILES for 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide is CCCCCCc1sc2c(c1CCCCCC)S(=O)(=O)c1ccsc1-2.
What is the InChIKey of 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide?
The InChIKey is OGKVVGRILZVLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2S3/c1-3-5-7-9-11-15-16(12-10-8-6-4-2)24-19-18-17(13-14-23-18)25(21,22)20(15)19/h13-14H,3-12H2,1-2H3.
What are the key properties of 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide?
4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide has a molecular weight of 396.64 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihexyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide is sourced from PubChem (CID 141147186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).