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

C12H16FOS+ — CID 87124137

IUPAC(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
SMILESC[S+](c1cccc(F)c1)C1CCCCO1
InChIInChI=1S/C12H16FOS/c1-15(12-7-2-3-8-14-12)11-6-4-5-10(13)9-11/h4-6,9,12H,2-3,7-8H2,1H3/q+1
InChIKeyKKYDRJYFIMIPFR-UHFFFAOYSA-N
MW227.32 g/mol
LogP2.96
Rot. Bonds2

About (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium

(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium (PubChem CID 87124137) has the molecular formula C12H16FOS+ and a molecular weight of 227.32 g/mol. Its IUPAC name is (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium.

Molecular Properties

Compound Name(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
PubChem CID87124137
Molecular FormulaC12H16FOS+
Molecular Weight227.32 g/mol
Exact Mass227.09
IUPAC Name(3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
SMILESC[S+](c1cccc(F)c1)C1CCCCO1
InChIInChI=1S/C12H16FOS/c1-15(12-7-2-3-8-14-12)11-6-4-5-10(13)9-11/h4-6,9,12H,2-3,7-8H2,1H3/q+1
InChIKeyKKYDRJYFIMIPFR-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'}

Analyze (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl Fluoro(phenylthio)acetate
CID 11148583
Tetrahydro-2-(phenylthio)-2H-pyran
CID 89408
4-Fluorophenyl 2-oxiranylmethyl sulfide
CID 588223
2-(4-Fluoro-phenylsulfanyl)-ethanol
CID 2759148
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 (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The IUPAC name of (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium (CID 87124137) is (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium.
What is the SMILES notation for (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The canonical SMILES for (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium is C[S+](c1cccc(F)c1)C1CCCCO1.
What is the InChIKey of (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The InChIKey is KKYDRJYFIMIPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FOS/c1-15(12-7-2-3-8-14-12)11-6-4-5-10(13)9-11/h4-6,9,12H,2-3,7-8H2,1H3/q+1.
What are the key properties of (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
(3-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 (3-fluorophenyl)-methyl-(oxan-2-yl)sulfanium is sourced from PubChem (CID 87124137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).