4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium

C14H19OS+ — CID 155635542

IUPAC4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium
SMILESc1ccc([S+]2CCOC3CCCCC32)cc1
InChIInChI=1S/C14H19OS/c1-2-6-12(7-3-1)16-11-10-15-13-8-4-5-9-14(13)16/h1-3,6-7,13-14H,4-5,8-11H2/q+1
InChIKeyPJKBCDXLCLPJRH-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.01
Rot. Bonds1

About 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium

4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium (PubChem CID 155635542) has the molecular formula C14H19OS+ and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium.

Molecular Properties

Compound Name4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium
PubChem CID155635542
Molecular FormulaC14H19OS+
Molecular Weight235.37 g/mol
Exact Mass235.12
IUPAC Name4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium
SMILESc1ccc([S+]2CCOC3CCCCC32)cc1
InChIInChI=1S/C14H19OS/c1-2-6-12(7-3-1)16-11-10-15-13-8-4-5-9-14(13)16/h1-3,6-7,13-14H,4-5,8-11H2/q+1
InChIKeyPJKBCDXLCLPJRH-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium with MolForge

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Related Compounds

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CID 89408
2-(Phenylsulfanyl)cyclohexanol
CID 278135
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
2-[(Phenylsulfanyl)methyl]tetrahydrofuran
CID 3337920
(1S,2S)-2-(phenylsulfanyl)cyclohexan-1-ol
CID 10943711
trans-2-(Phenylthio)cyclohexanol
CID 11805926
(2S)-2-phenylsulfanyloxane
CID 92235615
2-(3-Fluorophenyl)sulfanyloxane
CID 53483236
(4-Fluorophenyl)-methyl-(oxan-2-yl)sulfanium
CID 87123926
(2-Fluorophenyl)-methyl-(oxan-2-yl)sulfanium
CID 87124131
(3-Fluorophenyl)-methyl-(oxan-2-yl)sulfanium
CID 87124137

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium?
The IUPAC name of 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium (CID 155635542) is 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium.
What is the SMILES notation for 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium?
The canonical SMILES for 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium is c1ccc([S+]2CCOC3CCCCC32)cc1.
What is the InChIKey of 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium?
The InChIKey is PJKBCDXLCLPJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19OS/c1-2-6-12(7-3-1)16-11-10-15-13-8-4-5-9-14(13)16/h1-3,6-7,13-14H,4-5,8-11H2/q+1.
What are the key properties of 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium?
4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium has a molecular weight of 235.37 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxathiin-4-ium is sourced from PubChem (CID 155635542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).