CID 11729393

C23H20FeO2S+2 — CID 11729393

IUPAC—
SMILESCc1ccc([S@@](=O)[C]2[CH][CH][CH][C]2c2ccccc2O)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H15O2S.C5H5.Fe/c1-13-9-11-14(12-10-13)21(20)18-8-4-6-16(18)15-5-2-3-7-17(15)19;1-2-4-5-3-1;/h2-12,19H,1H3;1-5H;/q;;+2/t21-;;/m1../s1
InChIKeyGVUFSTIRMRBKSZ-GHVWMZMZSA-N
MW416.32 g/mol
LogP4.61
Rot. Bonds3

About CID 11729393

CID 11729393 (PubChem CID 11729393) has the molecular formula C23H20FeO2S+2 and a molecular weight of 416.32 g/mol.

Molecular Properties

Compound NameCID 11729393
PubChem CID11729393
Molecular FormulaC23H20FeO2S+2
Molecular Weight416.32 g/mol
Exact Mass416.05
IUPAC Name—
SMILESCc1ccc([S@@](=O)[C]2[CH][CH][CH][C]2c2ccccc2O)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H15O2S.C5H5.Fe/c1-13-9-11-14(12-10-13)21(20)18-8-4-6-16(18)15-5-2-3-7-17(15)19;1-2-4-5-3-1;/h2-12,19H,1H3;1-5H;/q;;+2/t21-;;/m1../s1
InChIKeyGVUFSTIRMRBKSZ-GHVWMZMZSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11729393?
The IUPAC name of CID 11729393 (CID 11729393) is not available.
What is the SMILES notation for CID 11729393?
The canonical SMILES for CID 11729393 is Cc1ccc([S@@](=O)[C]2[CH][CH][CH][C]2c2ccccc2O)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11729393?
The InChIKey is GVUFSTIRMRBKSZ-GHVWMZMZSA-N. The full InChI is InChI=1S/C18H15O2S.C5H5.Fe/c1-13-9-11-14(12-10-13)21(20)18-8-4-6-16(18)15-5-2-3-7-17(15)19;1-2-4-5-3-1;/h2-12,19H,1H3;1-5H;/q;;+2/t21-;;/m1../s1.
What are the key properties of CID 11729393?
CID 11729393 has a molecular weight of 416.32 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11729393 is sourced from PubChem (CID 11729393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).