[3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium

C10H13FNOS+ — CID 163633014

IUPAC[3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium
SMILESO[SH+]c1cccc(CC2NC[C@@H]2F)c1
InChIInChI=1S/C10H12FNOS/c11-9-6-12-10(9)5-7-2-1-3-8(4-7)14-13/h1-4,9-10,12-13H,5-6H2/p+1/t9-,10?/m0/s1
InChIKeyHXSUUKPEALSMPU-RGURZIINSA-O
MW214.28 g/mol
LogP1.19
Rot. Bonds3

About [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium

[3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium (PubChem CID 163633014) has the molecular formula C10H13FNOS+ and a molecular weight of 214.28 g/mol. Its IUPAC name is [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium.

Molecular Properties

Compound Name[3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium
PubChem CID163633014
Molecular FormulaC10H13FNOS+
Molecular Weight214.28 g/mol
Exact Mass214.07
IUPAC Name[3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium
SMILESO[SH+]c1cccc(CC2NC[C@@H]2F)c1
InChIInChI=1S/C10H12FNOS/c11-9-6-12-10(9)5-7-2-1-3-8(4-7)14-13/h1-4,9-10,12-13H,5-6H2/p+1/t9-,10?/m0/s1
InChIKeyHXSUUKPEALSMPU-RGURZIINSA-O
XLogP1.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium?
The IUPAC name of [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium (CID 163633014) is [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium.
What is the SMILES notation for [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium?
The canonical SMILES for [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium is O[SH+]c1cccc(CC2NC[C@@H]2F)c1.
What is the InChIKey of [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium?
The InChIKey is HXSUUKPEALSMPU-RGURZIINSA-O. The full InChI is InChI=1S/C10H12FNOS/c11-9-6-12-10(9)5-7-2-1-3-8(4-7)14-13/h1-4,9-10,12-13H,5-6H2/p+1/t9-,10?/m0/s1.
What are the key properties of [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium?
[3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium has a molecular weight of 214.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3S)-3-fluoroazetidin-2-yl]methyl]phenyl]-hydroxysulfanium is sourced from PubChem (CID 163633014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).