CID 157392985

C13H29BKO2S9 — CID 157392985

IUPAC—
SMILESCC(C)(C)[O-].CC=CC.CC=O.CCC.S=S=S=S.S=S=S=S=S.[B].[K+]
InChIInChI=1S/C4H9O.C4H8.C3H8.C2H4O.B.K.S5.S4/c1-4(2,3)5;1-3-4-2;1-3-2;1-2-3;;;1-3-5-4-2;1-3-4-2/h1-3H3;3-4H,1-2H3;3H2,1-2H3;2H,1H3;;;;/q-1;;;;;+1;;
InChIKeyUIIZAZTYYKBXPM-UHFFFAOYSA-N
MW555.89 g/mol
LogP-0.05
Rot. Bonds

About CID 157392985

CID 157392985 (PubChem CID 157392985) has the molecular formula C13H29BKO2S9 and a molecular weight of 555.89 g/mol.

Molecular Properties

Compound NameCID 157392985
PubChem CID157392985
Molecular FormulaC13H29BKO2S9
Molecular Weight555.89 g/mol
Exact Mass554.94
IUPAC Name—
SMILESCC(C)(C)[O-].CC=CC.CC=O.CCC.S=S=S=S.S=S=S=S=S.[B].[K+]
InChIInChI=1S/C4H9O.C4H8.C3H8.C2H4O.B.K.S5.S4/c1-4(2,3)5;1-3-4-2;1-3-2;1-2-3;;;1-3-5-4-2;1-3-4-2/h1-3H3;3-4H,1-2H3;3H2,1-2H3;2H,1H3;;;;/q-1;;;;;+1;;
InChIKeyUIIZAZTYYKBXPM-UHFFFAOYSA-N
XLogP-0.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.89
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157392985?
The IUPAC name of CID 157392985 (CID 157392985) is not available.
What is the SMILES notation for CID 157392985?
The canonical SMILES for CID 157392985 is CC(C)(C)[O-].CC=CC.CC=O.CCC.S=S=S=S.S=S=S=S=S.[B].[K+].
What is the InChIKey of CID 157392985?
The InChIKey is UIIZAZTYYKBXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O.C4H8.C3H8.C2H4O.B.K.S5.S4/c1-4(2,3)5;1-3-4-2;1-3-2;1-2-3;;;1-3-5-4-2;1-3-4-2/h1-3H3;3-4H,1-2H3;3H2,1-2H3;2H,1H3;;;;/q-1;;;;;+1;;.
What are the key properties of CID 157392985?
CID 157392985 has a molecular weight of 555.89 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157392985 is sourced from PubChem (CID 157392985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).