5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene

C16H16S4 — CID 71210359

IUPAC5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene
SMILESCCc1c(CC)c2c3c(c(C)c(C)c4c3c1SS4)SS2
InChIInChI=1S/C16H16S4/c1-5-9-10(6-2)16-12-11-13(17-19-15(9)11)7(3)8(4)14(12)18-20-16/h5-6H2,1-4H3
InChIKeyGSASONQXXOCLAS-UHFFFAOYSA-N
MW336.57 g/mol
LogP6.81
Rot. Bonds2

About 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene

5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene (PubChem CID 71210359) has the molecular formula C16H16S4 and a molecular weight of 336.57 g/mol. Its IUPAC name is 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene.

Molecular Properties

Compound Name5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene
PubChem CID71210359
Molecular FormulaC16H16S4
Molecular Weight336.57 g/mol
Exact Mass336.01
IUPAC Name5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene
SMILESCCc1c(CC)c2c3c(c(C)c(C)c4c3c1SS4)SS2
InChIInChI=1S/C16H16S4/c1-5-9-10(6-2)16-12-11-13(17-19-15(9)11)7(3)8(4)14(12)18-20-16/h5-6H2,1-4H3
InChIKeyGSASONQXXOCLAS-UHFFFAOYSA-N
XLogP6.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.57
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene?
The IUPAC name of 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene (CID 71210359) is 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene.
What is the SMILES notation for 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene?
The canonical SMILES for 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene is CCc1c(CC)c2c3c(c(C)c(C)c4c3c1SS4)SS2.
What is the InChIKey of 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene?
The InChIKey is GSASONQXXOCLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S4/c1-5-9-10(6-2)16-12-11-13(17-19-15(9)11)7(3)8(4)14(12)18-20-16/h5-6H2,1-4H3.
What are the key properties of 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene?
5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene has a molecular weight of 336.57 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaene is sourced from PubChem (CID 71210359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).