5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane

C16H26S4 — CID 91214830

IUPAC5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESCCC1C(CC)C2SSC3C(C)C(C)C4SSC1C4C32
InChIInChI=1S/C16H26S4/c1-5-9-10(6-2)16-12-11-13(17-19-15(9)11)7(3)8(4)14(12)18-20-16/h7-16H,5-6H2,1-4H3
InChIKeyQXZBMUHFUAMKEM-UHFFFAOYSA-N
MW346.65 g/mol
LogP5.84
Rot. Bonds2

About 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane

5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane (PubChem CID 91214830) has the molecular formula C16H26S4 and a molecular weight of 346.65 g/mol. Its IUPAC name is 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane.

Molecular Properties

Compound Name5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane
PubChem CID91214830
Molecular FormulaC16H26S4
Molecular Weight346.65 g/mol
Exact Mass346.09
IUPAC Name5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane
SMILESCCC1C(CC)C2SSC3C(C)C(C)C4SSC1C4C32
InChIInChI=1S/C16H26S4/c1-5-9-10(6-2)16-12-11-13(17-19-15(9)11)7(3)8(4)14(12)18-20-16/h7-16H,5-6H2,1-4H3
InChIKeyQXZBMUHFUAMKEM-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]tetradecane?
The IUPAC name of 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane (CID 91214830) is 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane.
What is the SMILES notation for 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane?
The canonical SMILES for 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane is CCC1C(CC)C2SSC3C(C)C(C)C4SSC1C4C32.
What is the InChIKey of 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane?
The InChIKey is QXZBMUHFUAMKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S4/c1-5-9-10(6-2)16-12-11-13(17-19-15(9)11)7(3)8(4)14(12)18-20-16/h7-16H,5-6H2,1-4H3.
What are the key properties of 5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane?
5,6-diethyl-11,12-dimethyl-2,3,8,9-tetrathiatetracyclo[5.5.2.04,13.010,14]tetradecane has a molecular weight of 346.65 g/mol, XLogP of 5.84, 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]tetradecane is sourced from PubChem (CID 91214830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).