(17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene

C12H18S6 — CID 173088587

IUPAC(17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene
SMILESC1=C/C=C/SSSSSSCCCCCCC=C1
InChIInChI=1S/C12H18S6/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1,3,5,7,9,11H,2,4,6,8,10,12H2/b3-1?,7-5?,11-9+
InChIKeyCKAQEQFDXDGDMA-ZONZBEMNSA-N
MW354.68 g/mol
LogP7.55
Rot. Bonds

About (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene

(17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene (PubChem CID 173088587) has the molecular formula C12H18S6 and a molecular weight of 354.68 g/mol. Its IUPAC name is (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene.

Molecular Properties

Compound Name(17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene
PubChem CID173088587
Molecular FormulaC12H18S6
Molecular Weight354.68 g/mol
Exact Mass353.97
IUPAC Name(17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene
SMILESC1=C/C=C/SSSSSSCCCCCCC=C1
InChIInChI=1S/C12H18S6/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1,3,5,7,9,11H,2,4,6,8,10,12H2/b3-1?,7-5?,11-9+
InChIKeyCKAQEQFDXDGDMA-ZONZBEMNSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 57.55
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

cyclopentadeca-1,3,5,7,9-pentaene
CID 91292222
cyclohenicosa-1,3,5,7,9,11,13-heptaene
CID 90691443
(1E,3Z)-cyclopentadeca-1,3,5-triene
CID 173020556
cycloheptadeca-1,3,5,7-tetraene
CID 91466942
(1E,3E,5Z,7E,9Z,11Z,13E)-cyclopentacosa-1,3,5,7,9,11,13,15-octaene
CID 173020996
(1Z,3Z)-cyclononadeca-1,3,5-triene
CID 173020691
cycloheptacosa-1,3,5,7,9,11,13,15-octaene
CID 91401488
(1E,3E,5Z,7E)-cyclotrideca-1,3,5,7-tetraene
CID 141118570
1,2,3,4,5,6,7,8-octathiacyclohenicosane
CID 87476798
cyclododeca-1,3,5-triene
CID 53421619
cyclotricosa-1,3,5,7,9-pentaene
CID 90742480
(1Z,3E,5E,7E,9E,11E,13Z,15E,17Z,19Z)-cyclononacosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 173020582

Frequently Asked Questions

What is the IUPAC name of (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene?
The IUPAC name of (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene (CID 173088587) is (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene.
What is the SMILES notation for (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene?
The canonical SMILES for (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene is C1=C/C=C/SSSSSSCCCCCCC=C1.
What is the InChIKey of (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene?
The InChIKey is CKAQEQFDXDGDMA-ZONZBEMNSA-N. The full InChI is InChI=1S/C12H18S6/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1,3,5,7,9,11H,2,4,6,8,10,12H2/b3-1?,7-5?,11-9+.
What are the key properties of (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene?
(17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene has a molecular weight of 354.68 g/mol, XLogP of 7.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-1,2,3,4,5,6-hexathiacyclooctadeca-13,15,17-triene is sourced from PubChem (CID 173088587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).