1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol

C9H18O3S6 — CID 10428999

IUPAC1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol
SMILESOC1CSSCC(O)CSSCC(O)CSSC1
InChIInChI=1S/C9H18O3S6/c10-7-1-13-14-3-8(11)4-17-18-6-9(12)5-16-15-2-7/h7-12H,1-6H2
InChIKeyNGUMVQCHIOFLOU-UHFFFAOYSA-N
MW366.64 g/mol
LogP2.23
Rot. Bonds

About 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol

1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol (PubChem CID 10428999) has the molecular formula C9H18O3S6 and a molecular weight of 366.64 g/mol. Its IUPAC name is 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol.

Molecular Properties

Compound Name1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol
PubChem CID10428999
Molecular FormulaC9H18O3S6
Molecular Weight366.64 g/mol
Exact Mass365.96
IUPAC Name1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol
SMILESOC1CSSCC(O)CSSCC(O)CSSC1
InChIInChI=1S/C9H18O3S6/c10-7-1-13-14-3-8(11)4-17-18-6-9(12)5-16-15-2-7/h7-12H,1-6H2
InChIKeyNGUMVQCHIOFLOU-UHFFFAOYSA-N
XLogP2.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol?
The IUPAC name of 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol (CID 10428999) is 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol.
What is the SMILES notation for 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol?
The canonical SMILES for 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol is OC1CSSCC(O)CSSCC(O)CSSC1.
What is the InChIKey of 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol?
The InChIKey is NGUMVQCHIOFLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S6/c10-7-1-13-14-3-8(11)4-17-18-6-9(12)5-16-15-2-7/h7-12H,1-6H2.
What are the key properties of 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol?
1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol has a molecular weight of 366.64 g/mol, XLogP of 2.23, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,7,11,12-hexathiacyclopentadecane-4,9,14-triol is sourced from PubChem (CID 10428999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).