[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine

C12H18FNS — CID 43530003

IUPAC[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
SMILESCCC(C)SCc1cc(CN)ccc1F
InChIInChI=1S/C12H18FNS/c1-3-9(2)15-8-11-6-10(7-14)4-5-12(11)13/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeyJXUMYZKIUJSZGP-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.32
Rot. Bonds5

About [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine

[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine (PubChem CID 43530003) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
PubChem CID43530003
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
SMILESCCC(C)SCc1cc(CN)ccc1F
InChIInChI=1S/C12H18FNS/c1-3-9(2)15-8-11-6-10(7-14)4-5-12(11)13/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeyJXUMYZKIUJSZGP-UHFFFAOYSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine
CID 43530004
[4-fluoro-3-(propylsulfanylmethyl)phenyl]methanamine
CID 43530076
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,4-dimethylpentan-2-amine
CID 55001670
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine
CID 107880581
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112657864
[4-fluoro-3-(phenylsulfanylmethyl)phenyl]methanamine
CID 43530140
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001858
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 43569716
[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 62304801
[4-fluoro-3-[(3-methylphenyl)sulfanylmethyl]phenyl]methanamine
CID 61242880

Frequently Asked Questions

What is the IUPAC name of [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine?
The IUPAC name of [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine (CID 43530003) is [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine.
What is the SMILES notation for [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine?
The canonical SMILES for [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine is CCC(C)SCc1cc(CN)ccc1F.
What is the InChIKey of [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine?
The InChIKey is JXUMYZKIUJSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-3-9(2)15-8-11-6-10(7-14)4-5-12(11)13/h4-6,9H,3,7-8,14H2,1-2H3.
What are the key properties of [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine?
[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine has a molecular weight of 227.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine is sourced from PubChem (CID 43530003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).