(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium

C19H23O2S+ — CID 11957991

IUPAC(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium
SMILESC[S+](C)C1COC(C(c2ccccc2)c2ccccc2)OC1
InChIInChI=1S/C19H23O2S/c1-22(2)17-13-20-19(21-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3/q+1
InChIKeyUFDYWOSPSFLELZ-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.44
Rot. Bonds4

About (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium

(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium (PubChem CID 11957991) has the molecular formula C19H23O2S+ and a molecular weight of 315.46 g/mol. Its IUPAC name is (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium.

Molecular Properties

Compound Name(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium
PubChem CID11957991
Molecular FormulaC19H23O2S+
Molecular Weight315.46 g/mol
Exact Mass315.14
IUPAC Name(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium
SMILESC[S+](C)C1COC(C(c2ccccc2)c2ccccc2)OC1
InChIInChI=1S/C19H23O2S/c1-22(2)17-13-20-19(21-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3/q+1
InChIKeyUFDYWOSPSFLELZ-UHFFFAOYSA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium?
The IUPAC name of (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium (CID 11957991) is (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium.
What is the SMILES notation for (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium?
The canonical SMILES for (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium is C[S+](C)C1COC(C(c2ccccc2)c2ccccc2)OC1.
What is the InChIKey of (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium?
The InChIKey is UFDYWOSPSFLELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O2S/c1-22(2)17-13-20-19(21-14-17)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-19H,13-14H2,1-2H3/q+1.
What are the key properties of (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium?
(2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium has a molecular weight of 315.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzhydryl-1,3-dioxan-5-yl)-dimethylsulfanium is sourced from PubChem (CID 11957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).