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

C12H16FOS+ — CID 87124131

IUPAC(2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
SMILESC[S+](c1ccccc1F)C1CCCCO1
InChIInChI=1S/C12H16FOS/c1-15(12-8-4-5-9-14-12)11-7-3-2-6-10(11)13/h2-3,6-7,12H,4-5,8-9H2,1H3/q+1
InChIKeyMADJHRKDTXAOEU-UHFFFAOYSA-N
MW227.32 g/mol
LogP2.96
Rot. Bonds2

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

(2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium (PubChem CID 87124131) has the molecular formula C12H16FOS+ and a molecular weight of 227.32 g/mol. Its IUPAC name is (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium.

Molecular Properties

Compound Name(2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
PubChem CID87124131
Molecular FormulaC12H16FOS+
Molecular Weight227.32 g/mol
Exact Mass227.09
IUPAC Name(2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium
SMILESC[S+](c1ccccc1F)C1CCCCO1
InChIInChI=1S/C12H16FOS/c1-15(12-8-4-5-9-14-12)11-7-3-2-6-10(11)13/h2-3,6-7,12H,4-5,8-9H2,1H3/q+1
InChIKeyMADJHRKDTXAOEU-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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1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
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[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
Ethyl 2-(4-fluorophenylthio)acetate
CID 271497
(Phenylthio)acetic acid, butyl ester
CID 181774
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CID 101898093

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The IUPAC name of (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium (CID 87124131) is (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium.
What is the SMILES notation for (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The canonical SMILES for (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium is C[S+](c1ccccc1F)C1CCCCO1.
What is the InChIKey of (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
The InChIKey is MADJHRKDTXAOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FOS/c1-15(12-8-4-5-9-14-12)11-7-3-2-6-10(11)13/h2-3,6-7,12H,4-5,8-9H2,1H3/q+1.
What are the key properties of (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium?
(2-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 (2-fluorophenyl)-methyl-(oxan-2-yl)sulfanium is sourced from PubChem (CID 87124131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).