1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione

C17H24O5S5 — CID 88728795

IUPAC1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione
SMILESS=C1CCOCCOCCOCCOCCOCCC(=S)C(=S)C(=S)C1=S
InChIInChI=1S/C17H24O5S5/c23-13-1-3-18-5-7-20-9-11-22-12-10-21-8-6-19-4-2-14(24)16(26)17(27)15(13)25/h1-12H2
InChIKeyVFUOOIIQMQFOFD-UHFFFAOYSA-N
MW468.71 g/mol
LogP2.71
Rot. Bonds

About 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione

1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione (PubChem CID 88728795) has the molecular formula C17H24O5S5 and a molecular weight of 468.71 g/mol. Its IUPAC name is 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione.

Molecular Properties

Compound Name1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione
PubChem CID88728795
Molecular FormulaC17H24O5S5
Molecular Weight468.71 g/mol
Exact Mass468.02
IUPAC Name1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione
SMILESS=C1CCOCCOCCOCCOCCOCCC(=S)C(=S)C(=S)C1=S
InChIInChI=1S/C17H24O5S5/c23-13-1-3-18-5-7-20-9-11-22-12-10-21-8-6-19-4-2-14(24)16(26)17(27)15(13)25/h1-12H2
InChIKeyVFUOOIIQMQFOFD-UHFFFAOYSA-N
XLogP2.71
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione?
The IUPAC name of 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione (CID 88728795) is 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione.
What is the SMILES notation for 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione?
The canonical SMILES for 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione is S=C1CCOCCOCCOCCOCCOCCC(=S)C(=S)C(=S)C1=S.
What is the InChIKey of 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione?
The InChIKey is VFUOOIIQMQFOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S5/c23-13-1-3-18-5-7-20-9-11-22-12-10-21-8-6-19-4-2-14(24)16(26)17(27)15(13)25/h1-12H2.
What are the key properties of 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione?
1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione has a molecular weight of 468.71 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentaoxacyclodocosane-16,17,18,19,20-pentathione is sourced from PubChem (CID 88728795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).