CID 158043777

C6H16N2O2S6 — CID 158043777

IUPAC—
SMILESCC(=O)CN1CNCC1=O.SS.SS.SS
InChIInChI=1S/C6H10N2O2.3H2S2/c1-5(9)3-8-4-7-2-6(8)10;3*1-2/h7H,2-4H2,1H3;3*1-2H
InChIKeyFIQYQJKJRQXJJH-UHFFFAOYSA-N
MW340.61 g/mol
LogP1.25
Rot. Bonds2

About CID 158043777

CID 158043777 (PubChem CID 158043777) has the molecular formula C6H16N2O2S6 and a molecular weight of 340.61 g/mol.

Molecular Properties

Compound NameCID 158043777
PubChem CID158043777
Molecular FormulaC6H16N2O2S6
Molecular Weight340.61 g/mol
Exact Mass339.95
IUPAC Name—
SMILESCC(=O)CN1CNCC1=O.SS.SS.SS
InChIInChI=1S/C6H10N2O2.3H2S2/c1-5(9)3-8-4-7-2-6(8)10;3*1-2/h7H,2-4H2,1H3;3*1-2H
InChIKeyFIQYQJKJRQXJJH-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.61
LogP ≤ 51.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158043777?
The IUPAC name of CID 158043777 (CID 158043777) is not available.
What is the SMILES notation for CID 158043777?
The canonical SMILES for CID 158043777 is CC(=O)CN1CNCC1=O.SS.SS.SS.
What is the InChIKey of CID 158043777?
The InChIKey is FIQYQJKJRQXJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2.3H2S2/c1-5(9)3-8-4-7-2-6(8)10;3*1-2/h7H,2-4H2,1H3;3*1-2H.
What are the key properties of CID 158043777?
CID 158043777 has a molecular weight of 340.61 g/mol, XLogP of 1.25, 2 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158043777 is sourced from PubChem (CID 158043777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).