(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine

C9H12FNO2S — CID 94451384

IUPAC(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)C[C@@H](N)c1cccc(F)c1
InChIInChI=1S/C9H12FNO2S/c1-14(12,13)6-9(11)7-3-2-4-8(10)5-7/h2-5,9H,6,11H2,1H3/t9-/m1/s1
InChIKeyPQKGVWTWURLSAE-SECBINFHSA-N
MW217.27 g/mol
LogP0.87
Rot. Bonds3

About (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine

(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine (PubChem CID 94451384) has the molecular formula C9H12FNO2S and a molecular weight of 217.27 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine
PubChem CID94451384
Molecular FormulaC9H12FNO2S
Molecular Weight217.27 g/mol
Exact Mass217.06
IUPAC Name(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine
SMILESCS(=O)(=O)C[C@@H](N)c1cccc(F)c1
InChIInChI=1S/C9H12FNO2S/c1-14(12,13)6-9(11)7-3-2-4-8(10)5-7/h2-5,9H,6,11H2,1H3/t9-/m1/s1
InChIKeyPQKGVWTWURLSAE-SECBINFHSA-N
XLogP0.87
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine
CID 107524195
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
1-(3-fluorophenyl)ethanesulfonamide
CID 62085639
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 81369924
(1S)-2-fluoro-1-(3-fluorophenyl)ethanamine;hydrochloride
CID 171199137
1-(3-fluorophenyl)-3-methylsulfonylpropan-2-amine
CID 62473637
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
1-(3-fluorophenyl)butan-1-amine;hydrochloride
CID 86262882
(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
1-(3-fluorophenyl)-2-methoxyethanamine
CID 45283501

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine?
The IUPAC name of (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine (CID 94451384) is (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine is CS(=O)(=O)C[C@@H](N)c1cccc(F)c1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine?
The InChIKey is PQKGVWTWURLSAE-SECBINFHSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-14(12,13)6-9(11)7-3-2-4-8(10)5-7/h2-5,9H,6,11H2,1H3/t9-/m1/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine?
(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine has a molecular weight of 217.27 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 94451384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).