(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium

C11H16FO2S+ — CID 139752587

IUPAC(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium
SMILESOCC[S+](CCO)Cc1ccccc1F
InChIInChI=1S/C11H16FO2S/c12-11-4-2-1-3-10(11)9-15(7-5-13)8-6-14/h1-4,13-14H,5-9H2/q+1
InChIKeyREYNMRMXKNMTPY-UHFFFAOYSA-N
MW231.31 g/mol
LogP0.93
Rot. Bonds6

About (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium

(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium (PubChem CID 139752587) has the molecular formula C11H16FO2S+ and a molecular weight of 231.31 g/mol. Its IUPAC name is (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium.

Molecular Properties

Compound Name(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium
PubChem CID139752587
Molecular FormulaC11H16FO2S+
Molecular Weight231.31 g/mol
Exact Mass231.08
IUPAC Name(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium
SMILESOCC[S+](CCO)Cc1ccccc1F
InChIInChI=1S/C11H16FO2S/c12-11-4-2-1-3-10(11)9-15(7-5-13)8-6-14/h1-4,13-14H,5-9H2/q+1
InChIKeyREYNMRMXKNMTPY-UHFFFAOYSA-N
XLogP0.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139752900
3-[(2-fluorophenyl)methoxy]propan-1-ol
CID 23325115
azane;1-fluoro-2-(fluoromethyl)benzene
CID 174977857
fluoro 2-(2-fluorophenyl)acetate
CID 143971314
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
1-fluoro-2-[[(2-fluorophenyl)methyldisulfanyl]methyl]benzene
CID 87128685
1-fluoro-2-[(2-fluorophenyl)methoxymethyl]benzene
CID 67509440
azane;1-ethyl-2-fluorobenzene
CID 66657049
N-[(2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 115139087
3-[(2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 60674294
3-[(2-fluorophenyl)methyl-(2-hydroxyethyl)amino]propan-1-ol
CID 111112508
2-amino-3-(2-fluorophenyl)propan-1-ol;hydrochloride
CID 3048994

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium?
The IUPAC name of (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium (CID 139752587) is (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium.
What is the SMILES notation for (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium?
The canonical SMILES for (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium is OCC[S+](CCO)Cc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium?
The InChIKey is REYNMRMXKNMTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FO2S/c12-11-4-2-1-3-10(11)9-15(7-5-13)8-6-14/h1-4,13-14H,5-9H2/q+1.
What are the key properties of (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium?
(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium has a molecular weight of 231.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium is sourced from PubChem (CID 139752587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).