6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene

C16H22N2S4 — CID 118729228

IUPAC6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene
SMILESCCn1c(C)c2c(c1C)SSc1c(c(C)n(CC)c1C)SS2
InChIInChI=1S/C16H22N2S4/c1-7-17-9(3)13-14(10(17)4)20-22-16-12(6)18(8-2)11(5)15(16)21-19-13/h7-8H2,1-6H3
InChIKeyWXSUJQYOPXICGH-UHFFFAOYSA-N
MW370.63 g/mol
LogP6.48
Rot. Bonds2

About 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene

6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene (PubChem CID 118729228) has the molecular formula C16H22N2S4 and a molecular weight of 370.63 g/mol. Its IUPAC name is 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene.

Molecular Properties

Compound Name6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene
PubChem CID118729228
Molecular FormulaC16H22N2S4
Molecular Weight370.63 g/mol
Exact Mass370.07
IUPAC Name6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene
SMILESCCn1c(C)c2c(c1C)SSc1c(c(C)n(CC)c1C)SS2
InChIInChI=1S/C16H22N2S4/c1-7-17-9(3)13-14(10(17)4)20-22-16-12(6)18(8-2)11(5)15(16)21-19-13/h7-8H2,1-6H3
InChIKeyWXSUJQYOPXICGH-UHFFFAOYSA-N
XLogP6.48
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene?
The IUPAC name of 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene (CID 118729228) is 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene.
What is the SMILES notation for 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene?
The canonical SMILES for 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene is CCn1c(C)c2c(c1C)SSc1c(c(C)n(CC)c1C)SS2.
What is the InChIKey of 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene?
The InChIKey is WXSUJQYOPXICGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S4/c1-7-17-9(3)13-14(10(17)4)20-22-16-12(6)18(8-2)11(5)15(16)21-19-13/h7-8H2,1-6H3.
What are the key properties of 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene?
6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene has a molecular weight of 370.63 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diethyl-5,7,12,14-tetramethyl-2,3,9,10-tetrathia-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1(14),4,7,11-tetraene is sourced from PubChem (CID 118729228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).