2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride

C9H13ClFNS — CID 21425273

IUPAC2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSCc1ccccc1F
InChIInChI=1S/C9H12FNS.ClH/c10-9-4-2-1-3-8(9)7-12-6-5-11;/h1-4H,5-7,11H2;1H
InChIKeyXYBKUEWYYHGCPD-UHFFFAOYSA-N
MW221.73 g/mol
LogP2.44
Rot. Bonds4

About 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride

2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride (PubChem CID 21425273) has the molecular formula C9H13ClFNS and a molecular weight of 221.73 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride
PubChem CID21425273
Molecular FormulaC9H13ClFNS
Molecular Weight221.73 g/mol
Exact Mass221.04
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSCc1ccccc1F
InChIInChI=1S/C9H12FNS.ClH/c10-9-4-2-1-3-8(9)7-12-6-5-11;/h1-4H,5-7,11H2;1H
InChIKeyXYBKUEWYYHGCPD-UHFFFAOYSA-N
XLogP2.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-3-fluorophenyl)methylsulfanyl]ethanamine
CID 112652394
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine;hydroiodide
CID 110884483
1-fluoro-2-[[(2-fluorophenyl)methyldisulfanyl]methyl]benzene
CID 87128685
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
CID 43438727
(2R)-2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 119271967
1-fluoro-2-[2-[2-(2-fluorophenyl)ethylsulfanyl]ethyl]benzene
CID 67503932
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
3-(2-aminoethylsulfanylmethyl)-4-fluorobenzoic acid
CID 107452024
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666770

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride (CID 21425273) is 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride is Cl.NCCSCc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride?
The InChIKey is XYBKUEWYYHGCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNS.ClH/c10-9-4-2-1-3-8(9)7-12-6-5-11;/h1-4H,5-7,11H2;1H.
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride?
2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride has a molecular weight of 221.73 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 21425273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).