dibenzyl(oxan-3-yl)sulfanium

C19H23OS+ — CID 140666423

IUPACdibenzyl(oxan-3-yl)sulfanium
SMILESc1ccc(C[S+](Cc2ccccc2)C2CCCOC2)cc1
InChIInChI=1S/C19H23OS/c1-3-8-17(9-4-1)15-21(19-12-7-13-20-14-19)16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/q+1
InChIKeyPXKIDDPDFOVTSS-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.18
Rot. Bonds5

About dibenzyl(oxan-3-yl)sulfanium

dibenzyl(oxan-3-yl)sulfanium (PubChem CID 140666423) has the molecular formula C19H23OS+ and a molecular weight of 299.46 g/mol. Its IUPAC name is dibenzyl(oxan-3-yl)sulfanium.

Molecular Properties

Compound Namedibenzyl(oxan-3-yl)sulfanium
PubChem CID140666423
Molecular FormulaC19H23OS+
Molecular Weight299.46 g/mol
Exact Mass299.15
IUPAC Namedibenzyl(oxan-3-yl)sulfanium
SMILESc1ccc(C[S+](Cc2ccccc2)C2CCCOC2)cc1
InChIInChI=1S/C19H23OS/c1-3-8-17(9-4-1)15-21(19-12-7-13-20-14-19)16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/q+1
InChIKeyPXKIDDPDFOVTSS-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.18
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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Related Compounds

N-benzyl-1-(oxan-3-yl)ethanamine
CID 130667431
N-benzyl-N-propan-2-yloxane-3-carboxamide
CID 110855554
N-benzyloxepan-4-amine
CID 65076712
18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane
CID 100938959
4-(phenylmethoxymethyl)oxepane
CID 151980287
(3R)-N-benzyl-N-methyloxolan-3-amine
CID 178043856
oxolane;phenylmethanol;zinc
CID 174654594
CID 11039089
CID 11039089
4-phenylmethoxyoxane
CID 66554133
ethylbenzene;hexane;oxolane
CID 86585711
magnesium;oxolane;propylbenzene;dibromide
CID 174718699
1-(oxan-3-yl)-2-phenylmethoxyethanone
CID 131141063

Frequently Asked Questions

What is the IUPAC name of dibenzyl(oxan-3-yl)sulfanium?
The IUPAC name of dibenzyl(oxan-3-yl)sulfanium (CID 140666423) is dibenzyl(oxan-3-yl)sulfanium.
What is the SMILES notation for dibenzyl(oxan-3-yl)sulfanium?
The canonical SMILES for dibenzyl(oxan-3-yl)sulfanium is c1ccc(C[S+](Cc2ccccc2)C2CCCOC2)cc1.
What is the InChIKey of dibenzyl(oxan-3-yl)sulfanium?
The InChIKey is PXKIDDPDFOVTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23OS/c1-3-8-17(9-4-1)15-21(19-12-7-13-20-14-19)16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/q+1.
What are the key properties of dibenzyl(oxan-3-yl)sulfanium?
dibenzyl(oxan-3-yl)sulfanium has a molecular weight of 299.46 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(oxan-3-yl)sulfanium is sourced from PubChem (CID 140666423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).