CID 10314154

C17H16FeOS+2 — CID 10314154

IUPAC—
SMILESCc1ccc([S@](=O)[C]2[CH][CH][CH][CH]2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C12H11OS.C5H5.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q;;+2/t14-;;/m1../s1
InChIKeyBAOKLZPRNZXSAJ-FMOMHUKBSA-N
MW324.23 g/mol
LogP3.48
Rot. Bonds2

About CID 10314154

CID 10314154 (PubChem CID 10314154) has the molecular formula C17H16FeOS+2 and a molecular weight of 324.23 g/mol.

Molecular Properties

Compound NameCID 10314154
PubChem CID10314154
Molecular FormulaC17H16FeOS+2
Molecular Weight324.23 g/mol
Exact Mass324.03
IUPAC Name—
SMILESCc1ccc([S@](=O)[C]2[CH][CH][CH][CH]2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C12H11OS.C5H5.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q;;+2/t14-;;/m1../s1
InChIKeyBAOKLZPRNZXSAJ-FMOMHUKBSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 10314154?
The IUPAC name of CID 10314154 (CID 10314154) is not available.
What is the SMILES notation for CID 10314154?
The canonical SMILES for CID 10314154 is Cc1ccc([S@](=O)[C]2[CH][CH][CH][CH]2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10314154?
The InChIKey is BAOKLZPRNZXSAJ-FMOMHUKBSA-N. The full InChI is InChI=1S/C12H11OS.C5H5.Fe/c1-10-6-8-12(9-7-10)14(13)11-4-2-3-5-11;1-2-4-5-3-1;/h2-9H,1H3;1-5H;/q;;+2/t14-;;/m1../s1.
What are the key properties of CID 10314154?
CID 10314154 has a molecular weight of 324.23 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10314154 is sourced from PubChem (CID 10314154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).