CID 10641430

C16H20FeO3S+2 — CID 10641430

IUPAC—
SMILESCOC(=O)[C]1[CH][CH][CH][C]1[S@](=O)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C11H15O3S.C5H5.Fe/c1-11(2,3)15(13)9-7-5-6-8(9)10(12)14-4;1-2-4-5-3-1;/h5-7H,1-4H3;1-5H;/q;;+2/t15-;;/m0../s1
InChIKeyQBLRSOGNYHOYQZ-CKUXDGONSA-N
MW348.25 g/mol
LogP2.46
Rot. Bonds2

About CID 10641430

CID 10641430 (PubChem CID 10641430) has the molecular formula C16H20FeO3S+2 and a molecular weight of 348.25 g/mol.

Molecular Properties

Compound NameCID 10641430
PubChem CID10641430
Molecular FormulaC16H20FeO3S+2
Molecular Weight348.25 g/mol
Exact Mass348.05
IUPAC Name—
SMILESCOC(=O)[C]1[CH][CH][CH][C]1[S@](=O)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C11H15O3S.C5H5.Fe/c1-11(2,3)15(13)9-7-5-6-8(9)10(12)14-4;1-2-4-5-3-1;/h5-7H,1-4H3;1-5H;/q;;+2/t15-;;/m0../s1
InChIKeyQBLRSOGNYHOYQZ-CKUXDGONSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10641430?
The IUPAC name of CID 10641430 (CID 10641430) is not available.
What is the SMILES notation for CID 10641430?
The canonical SMILES for CID 10641430 is COC(=O)[C]1[CH][CH][CH][C]1[S@](=O)C(C)(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10641430?
The InChIKey is QBLRSOGNYHOYQZ-CKUXDGONSA-N. The full InChI is InChI=1S/C11H15O3S.C5H5.Fe/c1-11(2,3)15(13)9-7-5-6-8(9)10(12)14-4;1-2-4-5-3-1;/h5-7H,1-4H3;1-5H;/q;;+2/t15-;;/m0../s1.
What are the key properties of CID 10641430?
CID 10641430 has a molecular weight of 348.25 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10641430 is sourced from PubChem (CID 10641430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).