CID 52937387

C14H16ORuS+2 — CID 52937387

IUPAC—
SMILESCCCSC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ru+2]
InChIInChI=1S/C9H11OS.C5H5.Ru/c1-2-7-11-9(10)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,2,7H2,1H3;1-5H;/q;;+2
InChIKeyVZUSQCHZEHYKPW-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.08
Rot. Bonds3

About CID 52937387

CID 52937387 (PubChem CID 52937387) has the molecular formula C14H16ORuS+2 and a molecular weight of 333.42 g/mol.

Molecular Properties

Compound NameCID 52937387
PubChem CID52937387
Molecular FormulaC14H16ORuS+2
Molecular Weight333.42 g/mol
Exact Mass334.00
IUPAC Name—
SMILESCCCSC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ru+2]
InChIInChI=1S/C9H11OS.C5H5.Ru/c1-2-7-11-9(10)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,2,7H2,1H3;1-5H;/q;;+2
InChIKeyVZUSQCHZEHYKPW-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 52937387?
The IUPAC name of CID 52937387 (CID 52937387) is not available.
What is the SMILES notation for CID 52937387?
The canonical SMILES for CID 52937387 is CCCSC(=O)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Ru+2].
What is the InChIKey of CID 52937387?
The InChIKey is VZUSQCHZEHYKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11OS.C5H5.Ru/c1-2-7-11-9(10)8-5-3-4-6-8;1-2-4-5-3-1;/h3-6H,2,7H2,1H3;1-5H;/q;;+2.
What are the key properties of CID 52937387?
CID 52937387 has a molecular weight of 333.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52937387 is sourced from PubChem (CID 52937387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).