1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol

C18H36O3S6 — CID 22020576

IUPAC1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol
SMILESOC1CSCCCSCC(O)CSCCCSCC(O)CSCCCSC1
InChIInChI=1S/C18H36O3S6/c19-16-10-22-4-1-5-23-11-17(20)13-25-7-3-9-27-15-18(21)14-26-8-2-6-24-12-16/h16-21H,1-15H2
InChIKeyQIENEYMINSOSNQ-UHFFFAOYSA-N
MW492.89 g/mol
LogP3.65
Rot. Bonds

About 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol

1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol (PubChem CID 22020576) has the molecular formula C18H36O3S6 and a molecular weight of 492.89 g/mol. Its IUPAC name is 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol.

Molecular Properties

Compound Name1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol
PubChem CID22020576
Molecular FormulaC18H36O3S6
Molecular Weight492.89 g/mol
Exact Mass492.10
IUPAC Name1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol
SMILESOC1CSCCCSCC(O)CSCCCSCC(O)CSCCCSC1
InChIInChI=1S/C18H36O3S6/c19-16-10-22-4-1-5-23-11-17(20)13-25-7-3-9-27-15-18(21)14-26-8-2-6-24-12-16/h16-21H,1-15H2
InChIKeyQIENEYMINSOSNQ-UHFFFAOYSA-N
XLogP3.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol?
The IUPAC name of 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol (CID 22020576) is 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol.
What is the SMILES notation for 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol?
The canonical SMILES for 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol is OC1CSCCCSCC(O)CSCCCSCC(O)CSCCCSC1.
What is the InChIKey of 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol?
The InChIKey is QIENEYMINSOSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S6/c19-16-10-22-4-1-5-23-11-17(20)13-25-7-3-9-27-15-18(21)14-26-8-2-6-24-12-16/h16-21H,1-15H2.
What are the key properties of 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol?
1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol has a molecular weight of 492.89 g/mol, XLogP of 3.65, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9,13,17,21-hexathiacyclotetracosane-3,11,19-triol is sourced from PubChem (CID 22020576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).