CID 53375863

C19H20FeOS+2 — CID 53375863

IUPAC—
SMILESCc1cc(C)c([S@](=O)[C]2[CH][CH][CH][CH]2)c(C)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H15OS.C5H5.Fe/c1-10-8-11(2)14(12(3)9-10)16(15)13-6-4-5-7-13;1-2-4-5-3-1;/h4-9H,1-3H3;1-5H;/q;;+2/t16-;;/m1../s1
InChIKeyAIIHTIOLUVPMLP-GGMCWBHBSA-N
MW352.28 g/mol
LogP4.10
Rot. Bonds2

About CID 53375863

CID 53375863 (PubChem CID 53375863) has the molecular formula C19H20FeOS+2 and a molecular weight of 352.28 g/mol.

Molecular Properties

Compound NameCID 53375863
PubChem CID53375863
Molecular FormulaC19H20FeOS+2
Molecular Weight352.28 g/mol
Exact Mass352.06
IUPAC Name—
SMILESCc1cc(C)c([S@](=O)[C]2[CH][CH][CH][CH]2)c(C)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C14H15OS.C5H5.Fe/c1-10-8-11(2)14(12(3)9-10)16(15)13-6-4-5-7-13;1-2-4-5-3-1;/h4-9H,1-3H3;1-5H;/q;;+2/t16-;;/m1../s1
InChIKeyAIIHTIOLUVPMLP-GGMCWBHBSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 53375863?
The IUPAC name of CID 53375863 (CID 53375863) is not available.
What is the SMILES notation for CID 53375863?
The canonical SMILES for CID 53375863 is Cc1cc(C)c([S@](=O)[C]2[CH][CH][CH][CH]2)c(C)c1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 53375863?
The InChIKey is AIIHTIOLUVPMLP-GGMCWBHBSA-N. The full InChI is InChI=1S/C14H15OS.C5H5.Fe/c1-10-8-11(2)14(12(3)9-10)16(15)13-6-4-5-7-13;1-2-4-5-3-1;/h4-9H,1-3H3;1-5H;/q;;+2/t16-;;/m1../s1.
What are the key properties of CID 53375863?
CID 53375863 has a molecular weight of 352.28 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53375863 is sourced from PubChem (CID 53375863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).