4-benzhydryloxy-1-methylthian-1-ium iodide

C19H23IOS — CID 3087759

IUPAC4-benzhydryloxy-1-methylthian-1-ium iodide
SMILESC[S+]1CCC(OC(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C19H23OS.HI/c1-21-14-12-18(13-15-21)20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H/q+1;/p-1
InChIKeySFOLQZNRGSQAAR-UHFFFAOYSA-M
MW426.36 g/mol
LogP1.21
Rot. Bonds4

About 4-benzhydryloxy-1-methylthian-1-ium iodide

4-benzhydryloxy-1-methylthian-1-ium iodide (PubChem CID 3087759) has the molecular formula C19H23IOS and a molecular weight of 426.36 g/mol. Its IUPAC name is 4-benzhydryloxy-1-methylthian-1-ium iodide.

Molecular Properties

Compound Name4-benzhydryloxy-1-methylthian-1-ium iodide
PubChem CID3087759
Molecular FormulaC19H23IOS
Molecular Weight426.36 g/mol
Exact Mass426.05
IUPAC Name4-benzhydryloxy-1-methylthian-1-ium iodide
SMILESC[S+]1CCC(OC(c2ccccc2)c2ccccc2)CC1.[I-]
InChIInChI=1S/C19H23OS.HI/c1-21-14-12-18(13-15-21)20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H/q+1;/p-1
InChIKeySFOLQZNRGSQAAR-UHFFFAOYSA-M
XLogP1.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryloxy-1-methylthian-1-ium iodide?
The IUPAC name of 4-benzhydryloxy-1-methylthian-1-ium iodide (CID 3087759) is 4-benzhydryloxy-1-methylthian-1-ium iodide.
What is the SMILES notation for 4-benzhydryloxy-1-methylthian-1-ium iodide?
The canonical SMILES for 4-benzhydryloxy-1-methylthian-1-ium iodide is C[S+]1CCC(OC(c2ccccc2)c2ccccc2)CC1.[I-].
What is the InChIKey of 4-benzhydryloxy-1-methylthian-1-ium iodide?
The InChIKey is SFOLQZNRGSQAAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23OS.HI/c1-21-14-12-18(13-15-21)20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-benzhydryloxy-1-methylthian-1-ium iodide?
4-benzhydryloxy-1-methylthian-1-ium iodide has a molecular weight of 426.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryloxy-1-methylthian-1-ium iodide is sourced from PubChem (CID 3087759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).