CID 88730426

C19H23O4S2Sb — CID 88730426

IUPAC—
SMILESC[Sb].O=C(CS)OCc1ccccc1.O=C(CS)OCc1ccccc1
InChIInChI=1S/2C9H10O2S.CH3.Sb/c2*10-9(7-12)11-6-8-4-2-1-3-5-8;;/h2*1-5,12H,6-7H2;1H3;
InChIKeyHHNWPCXEOFJAES-UHFFFAOYSA-N
MW501.28 g/mol
LogP3.52
Rot. Bonds6

About CID 88730426

CID 88730426 (PubChem CID 88730426) has the molecular formula C19H23O4S2Sb and a molecular weight of 501.28 g/mol.

Molecular Properties

Compound NameCID 88730426
PubChem CID88730426
Molecular FormulaC19H23O4S2Sb
Molecular Weight501.28 g/mol
Exact Mass500.01
IUPAC Name—
SMILESC[Sb].O=C(CS)OCc1ccccc1.O=C(CS)OCc1ccccc1
InChIInChI=1S/2C9H10O2S.CH3.Sb/c2*10-9(7-12)11-6-8-4-2-1-3-5-8;;/h2*1-5,12H,6-7H2;1H3;
InChIKeyHHNWPCXEOFJAES-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88730426?
The IUPAC name of CID 88730426 (CID 88730426) is not available.
What is the SMILES notation for CID 88730426?
The canonical SMILES for CID 88730426 is C[Sb].O=C(CS)OCc1ccccc1.O=C(CS)OCc1ccccc1.
What is the InChIKey of CID 88730426?
The InChIKey is HHNWPCXEOFJAES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2S.CH3.Sb/c2*10-9(7-12)11-6-8-4-2-1-3-5-8;;/h2*1-5,12H,6-7H2;1H3;.
What are the key properties of CID 88730426?
CID 88730426 has a molecular weight of 501.28 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88730426 is sourced from PubChem (CID 88730426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).