2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron

C12H17FeOS+ — CID 172831383

IUPAC2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron
SMILESCc1cc([S+]2CCCC2)cc(C)c1O.[Fe]
InChIInChI=1S/C12H16OS.Fe/c1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14;/h7-8H,3-6H2,1-2H3;/p+1
InChIKeyVOEMBBWBVGNVHZ-UHFFFAOYSA-O
MW265.18 g/mol
LogP2.78
Rot. Bonds1

About 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron

2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron (PubChem CID 172831383) has the molecular formula C12H17FeOS+ and a molecular weight of 265.18 g/mol. Its IUPAC name is 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron.

Molecular Properties

Compound Name2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron
PubChem CID172831383
Molecular FormulaC12H17FeOS+
Molecular Weight265.18 g/mol
Exact Mass265.03
IUPAC Name2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron
SMILESCc1cc([S+]2CCCC2)cc(C)c1O.[Fe]
InChIInChI=1S/C12H16OS.Fe/c1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14;/h7-8H,3-6H2,1-2H3;/p+1
InChIKeyVOEMBBWBVGNVHZ-UHFFFAOYSA-O
XLogP2.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron?
The IUPAC name of 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron (CID 172831383) is 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron.
What is the SMILES notation for 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron?
The canonical SMILES for 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron is Cc1cc([S+]2CCCC2)cc(C)c1O.[Fe].
What is the InChIKey of 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron?
The InChIKey is VOEMBBWBVGNVHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16OS.Fe/c1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14;/h7-8H,3-6H2,1-2H3;/p+1.
What are the key properties of 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron?
2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron has a molecular weight of 265.18 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron is sourced from PubChem (CID 172831383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).