[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine

C11H16FNO2S2 — CID 63659581

IUPAC[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine
SMILESCS(=O)(=O)CCSCc1ccc(CN)cc1F
InChIInChI=1S/C11H16FNO2S2/c1-17(14,15)5-4-16-8-10-3-2-9(7-13)6-11(10)12/h2-3,6H,4-5,7-8,13H2,1H3
InChIKeyUSYNITDLTCQEFP-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.56
Rot. Bonds6

About [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine

[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine (PubChem CID 63659581) has the molecular formula C11H16FNO2S2 and a molecular weight of 277.39 g/mol. Its IUPAC name is [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine
PubChem CID63659581
Molecular FormulaC11H16FNO2S2
Molecular Weight277.39 g/mol
Exact Mass277.06
IUPAC Name[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine
SMILESCS(=O)(=O)CCSCc1ccc(CN)cc1F
InChIInChI=1S/C11H16FNO2S2/c1-17(14,15)5-4-16-8-10-3-2-9(7-13)6-11(10)12/h2-3,6H,4-5,7-8,13H2,1H3
InChIKeyUSYNITDLTCQEFP-UHFFFAOYSA-N
XLogP1.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(methylsulfonylmethyl)phenyl]methanamine
CID 64696823
[4-(benzylsulfanylmethyl)-3-fluorophenyl]methanamine
CID 43530216
4-chloro-2-(2-methylsulfonylethylsulfanylmethyl)aniline
CID 79582439
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82840107
[4-(tert-butylsulfonylmethyl)-3-fluorophenyl]methanamine
CID 64696756
[4-fluoro-3-(propylsulfanylmethyl)phenyl]methanamine
CID 43530076
[4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine
CID 43530004
[4-[(2,5-difluorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 43530758
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanamine
CID 43438727
[2-(2-methylsulfonylethylsulfanyl)-4-pyridinyl]methanamine
CID 63658863
4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
CID 60657009
[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165481482

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine (CID 63659581) is [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine is CS(=O)(=O)CCSCc1ccc(CN)cc1F.
What is the InChIKey of [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine?
The InChIKey is USYNITDLTCQEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2S2/c1-17(14,15)5-4-16-8-10-3-2-9(7-13)6-11(10)12/h2-3,6H,4-5,7-8,13H2,1H3.
What are the key properties of [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine?
[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine has a molecular weight of 277.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 63659581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).