(4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium

C12H16FOS+ — CID 87123926

IUPAC(4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
SMILESC[S+](c1ccc(F)cc1)C1CCCCO1
InChIInChI=1S/C12H16FOS/c1-15(12-4-2-3-9-14-12)11-7-5-10(13)6-8-11/h5-8,12H,2-4,9H2,1H3/q+1
InChIKeyYZNDISXEVOZZDL-UHFFFAOYSA-N
MW227.32 g/mol
LogP2.96
Rot. Bonds2

About (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium

(4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium (PubChem CID 87123926) has the molecular formula C12H16FOS+ and a molecular weight of 227.32 g/mol. Its IUPAC name is (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium.

Molecular Properties

Compound Name(4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
PubChem CID87123926
Molecular FormulaC12H16FOS+
Molecular Weight227.32 g/mol
Exact Mass227.09
IUPAC Name(4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
SMILESC[S+](c1ccc(F)cc1)C1CCCCO1
InChIInChI=1S/C12H16FOS/c1-15(12-4-2-3-9-14-12)11-7-5-10(13)6-8-11/h5-8,12H,2-4,9H2,1H3/q+1
InChIKeyYZNDISXEVOZZDL-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.96
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

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CID 11148583
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2-(4-Fluoro-phenylsulfanyl)-ethanol
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2-(Phenylthio)tetrahydrofuran
CID 361776
[(E)-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
(2,2,2-Trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
Ethyl 2-(4-fluorophenylthio)acetate
CID 271497
(Phenylthio)acetic acid, butyl ester
CID 181774
1-(1-Butoxyethylsulfanyl)-4-fluorobenzene
CID 101898093

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The IUPAC name of (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium (CID 87123926) is (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium.
What is the SMILES notation for (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The canonical SMILES for (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium is C[S+](c1ccc(F)cc1)C1CCCCO1.
What is the InChIKey of (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The InChIKey is YZNDISXEVOZZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FOS/c1-15(12-4-2-3-9-14-12)11-7-5-10(13)6-8-11/h5-8,12H,2-4,9H2,1H3/q+1.
What are the key properties of (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
(4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium has a molecular weight of 227.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-methyl-(oxan-2-yl)sulfanium is sourced from PubChem (CID 87123926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).