5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane

C18H30S6 — CID 140828516

IUPAC5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane
SMILESC1SSCC2CC3CSSCC4CC1CC(CSSCC(C2)C3)C4
InChIInChI=1S/C18H30S6/c1-13-2-15-3-14(1)8-20-22-11-17-4-16(10-21-19-7-13)5-18(6-17)12-24-23-9-15/h13-18H,1-12H2
InChIKeyMTPHMFBVQUKUII-UHFFFAOYSA-N
MW438.84 g/mol
LogP7.22
Rot. Bonds

About 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane

5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane (PubChem CID 140828516) has the molecular formula C18H30S6 and a molecular weight of 438.84 g/mol. Its IUPAC name is 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane.

Molecular Properties

Compound Name5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane
PubChem CID140828516
Molecular FormulaC18H30S6
Molecular Weight438.84 g/mol
Exact Mass438.07
IUPAC Name5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane
SMILESC1SSCC2CC3CSSCC4CC1CC(CSSCC(C2)C3)C4
InChIInChI=1S/C18H30S6/c1-13-2-15-3-14(1)8-20-22-11-17-4-16(10-21-19-7-13)5-18(6-17)12-24-23-9-15/h13-18H,1-12H2
InChIKeyMTPHMFBVQUKUII-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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bicyclo[1.1.1]pentane;cyclobutane;cycloheptane;cyclohexane;cyclopentane;cyclopropane
CID 162048501
adamantane;hydrate
CID 137498586
1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol
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adamantane;ethane
CID 90892828
adamantane;azane;trihydrochloride
CID 172754322
adamantane;cycloheptane
CID 173136693
adamantane;hydrogen peroxide
CID 159706724
azanium;adamantane;hydroxide
CID 139557020
adamantane;methanol
CID 21094834

Frequently Asked Questions

What is the IUPAC name of 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane?
The IUPAC name of 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane (CID 140828516) is 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane.
What is the SMILES notation for 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane?
The canonical SMILES for 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane is C1SSCC2CC3CSSCC4CC1CC(CSSCC(C2)C3)C4.
What is the InChIKey of 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane?
The InChIKey is MTPHMFBVQUKUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S6/c1-13-2-15-3-14(1)8-20-22-11-17-4-16(10-21-19-7-13)5-18(6-17)12-24-23-9-15/h13-18H,1-12H2.
What are the key properties of 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane?
5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane has a molecular weight of 438.84 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane is sourced from PubChem (CID 140828516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).