1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol

C12H24O4S8 — CID 102163953

IUPAC1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol
SMILESOC1CSSCC(O)CSSCC(O)CSSCC(O)CSSC1
InChIInChI=1S/C12H24O4S8/c13-9-1-17-18-3-10(14)4-21-22-7-12(16)8-24-23-6-11(15)5-20-19-2-9/h9-16H,1-8H2
InChIKeyZTTVBVYURKHFBD-UHFFFAOYSA-N
MW488.86 g/mol
LogP2.97
Rot. Bonds

About 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol

1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol (PubChem CID 102163953) has the molecular formula C12H24O4S8 and a molecular weight of 488.86 g/mol. Its IUPAC name is 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol.

Molecular Properties

Compound Name1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol
PubChem CID102163953
Molecular FormulaC12H24O4S8
Molecular Weight488.86 g/mol
Exact Mass487.94
IUPAC Name1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol
SMILESOC1CSSCC(O)CSSCC(O)CSSCC(O)CSSC1
InChIInChI=1S/C12H24O4S8/c13-9-1-17-18-3-10(14)4-21-22-7-12(16)8-24-23-6-11(15)5-20-19-2-9/h9-16H,1-8H2
InChIKeyZTTVBVYURKHFBD-UHFFFAOYSA-N
XLogP2.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.86
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gymnorrhizol
CID 10428999
1,4-Bis(2,3-dihydroxypropyldisulfanyl)butane-2,3-diol
CID 361192
(2R,3R)-1,4-bis(sulfanyl)butane-2,3-diol;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
CID 51341375
(1Rs,2rs,7rs,8rs)-1,2,7,8-tetrahydroxy-4,5,10,11-tetrathiacyclododecane
CID 101601662
(1r,2s,7r,8s)-1,2,7,8-Tetrahydroxy-4,5,10,11-tetrathiacyclododecane
CID 129880776
3-[3-(2,3-Dihydroxypropyldisulfanyl)propyldisulfanyl]propane-1,2-diol
CID 22572360
2-[4-(2-Hydroxyethyldisulfanyl)butyldisulfanyl]ethanol
CID 22572395
3,7,10,14-Tetrathiahexadecane-1,5,12,16-tetrol
CID 71336581
CID 75627643
CID 75627643
(2R,3S)-1,4-bis(sulfanyl)butane-2,3-diol;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
CID 87956506
CID 138734522
CID 138734522
1,4-bis(sulfanyl)butane-2,3-diol;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
CID 157766246

Frequently Asked Questions

What is the IUPAC name of 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol?
The IUPAC name of 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol (CID 102163953) is 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol.
What is the SMILES notation for 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol?
The canonical SMILES for 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol is OC1CSSCC(O)CSSCC(O)CSSCC(O)CSSC1.
What is the InChIKey of 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol?
The InChIKey is ZTTVBVYURKHFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S8/c13-9-1-17-18-3-10(14)4-21-22-7-12(16)8-24-23-6-11(15)5-20-19-2-9/h9-16H,1-8H2.
What are the key properties of 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol?
1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol has a molecular weight of 488.86 g/mol, XLogP of 2.97, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,7,11,12,16,17-octathiacycloicosane-4,9,14,19-tetrol is sourced from PubChem (CID 102163953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).