4-benzhydryloxy-1-methylthian-1-ium

C19H23OS+ — CID 3087760

IUPAC4-benzhydryloxy-1-methylthian-1-ium
SMILESC[S+]1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H23OS/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/q+1
InChIKeyWFYAACXZPZYDJY-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.20
Rot. Bonds4

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

4-benzhydryloxy-1-methylthian-1-ium (PubChem CID 3087760) has the molecular formula C19H23OS+ and a molecular weight of 299.46 g/mol. Its IUPAC name is 4-benzhydryloxy-1-methylthian-1-ium.

Molecular Properties

Compound Name4-benzhydryloxy-1-methylthian-1-ium
PubChem CID3087760
Molecular FormulaC19H23OS+
Molecular Weight299.46 g/mol
Exact Mass299.15
IUPAC Name4-benzhydryloxy-1-methylthian-1-ium
SMILESC[S+]1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C19H23OS/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/q+1
InChIKeyWFYAACXZPZYDJY-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryloxy-1-methylthian-1-ium?
The IUPAC name of 4-benzhydryloxy-1-methylthian-1-ium (CID 3087760) is 4-benzhydryloxy-1-methylthian-1-ium.
What is the SMILES notation for 4-benzhydryloxy-1-methylthian-1-ium?
The canonical SMILES for 4-benzhydryloxy-1-methylthian-1-ium is C[S+]1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 4-benzhydryloxy-1-methylthian-1-ium?
The InChIKey is WFYAACXZPZYDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23OS/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/q+1.
What are the key properties of 4-benzhydryloxy-1-methylthian-1-ium?
4-benzhydryloxy-1-methylthian-1-ium has a molecular weight of 299.46 g/mol, XLogP of 4.20, 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 is sourced from PubChem (CID 3087760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).