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

C28H44O2S3 — CID 66924948

IUPAC5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide
SMILESCCCCCCCCCCc1csc2c1S(=O)(=O)c1c(CCCCCCCCCC)csc1-2
InChIInChI=1S/C28H44O2S3/c1-3-5-7-9-11-13-15-17-19-23-21-31-25-26-28(33(29,30)27(23)25)24(22-32-26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyMTLVXLFLGFVNOY-UHFFFAOYSA-N
MW508.86 g/mol
LogP9.99
Rot. Bonds18

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

5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide (PubChem CID 66924948) has the molecular formula C28H44O2S3 and a molecular weight of 508.86 g/mol. Its IUPAC name is 5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide.

Molecular Properties

Compound Name5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide
PubChem CID66924948
Molecular FormulaC28H44O2S3
Molecular Weight508.86 g/mol
Exact Mass508.25
IUPAC Name5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide
SMILESCCCCCCCCCCc1csc2c1S(=O)(=O)c1c(CCCCCCCCCC)csc1-2
InChIInChI=1S/C28H44O2S3/c1-3-5-7-9-11-13-15-17-19-23-21-31-25-26-28(33(29,30)27(23)25)24(22-32-26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyMTLVXLFLGFVNOY-UHFFFAOYSA-N
XLogP9.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.86
LogP ≤ 59.99
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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Frequently Asked Questions

What is the IUPAC name of 5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide?
The IUPAC name of 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) is 5,9-didecyl-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 5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide?
The canonical SMILES for 5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide is CCCCCCCCCCc1csc2c1S(=O)(=O)c1c(CCCCCCCCCC)csc1-2.
What is the InChIKey of 5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide?
The InChIKey is MTLVXLFLGFVNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2S3/c1-3-5-7-9-11-13-15-17-19-23-21-31-25-26-28(33(29,30)27(23)25)24(22-32-26)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 5,9-didecyl-3,7λ6,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene 7,7-dioxide?
5,9-didecyl-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 508.86 g/mol, XLogP of 9.99, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-didecyl-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 66924948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).