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

C12H18FNS — CID 43530004

IUPAC[4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine
SMILESCCC(C)SCc1ccc(CN)cc1F
InChIInChI=1S/C12H18FNS/c1-3-9(2)15-8-11-5-4-10(7-14)6-12(11)13/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeyIEWHRZCUQLQNNN-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.32
Rot. Bonds5

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

[4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine (PubChem CID 43530004) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine
PubChem CID43530004
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name[4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine
SMILESCCC(C)SCc1ccc(CN)cc1F
InChIInChI=1S/C12H18FNS/c1-3-9(2)15-8-11-5-4-10(7-14)6-12(11)13/h4-6,9H,3,7-8,14H2,1-2H3
InChIKeyIEWHRZCUQLQNNN-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

[3-(butan-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530003
[4-[(2,5-difluorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 43530758
[4-(benzylsulfanylmethyl)-3-fluorophenyl]methanamine
CID 43530216
[3-fluoro-4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]methanamine
CID 61291113
[3-fluoro-4-(2-methylbutylsulfanyl)phenyl]methanamine
CID 107752081
[2-fluoro-4-(2-methylpropyl)phenyl]methanamine
CID 63887126
[3-fluoro-4-(2-methylsulfonylethylsulfanylmethyl)phenyl]methanamine
CID 63659581
3-(butan-2-ylsulfanylmethyl)-4-fluorobenzonitrile
CID 43176913
[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]methanamine
CID 170915483
[3-fluoro-4-(methylsulfonylmethyl)phenyl]methanamine
CID 64696823
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methylpropan-1-amine
CID 43270934
[3-fluoro-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62268739

Frequently Asked Questions

What is the IUPAC name of [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine (CID 43530004) is [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine is CCC(C)SCc1ccc(CN)cc1F.
What is the InChIKey of [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine?
The InChIKey is IEWHRZCUQLQNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-3-9(2)15-8-11-5-4-10(7-14)6-12(11)13/h4-6,9H,3,7-8,14H2,1-2H3.
What are the key properties of [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine?
[4-(butan-2-ylsulfanylmethyl)-3-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 [4-(butan-2-ylsulfanylmethyl)-3-fluorophenyl]methanamine is sourced from PubChem (CID 43530004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).