4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol

C12H18FNOS — CID 103948804

IUPAC4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
SMILESCSCCCCNCc1cc(F)ccc1O
InChIInChI=1S/C12H18FNOS/c1-16-7-3-2-6-14-9-10-8-11(13)4-5-12(10)15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeyPTZGUMXCIMRIRW-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.76
Rot. Bonds7

About 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol

4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol (PubChem CID 103948804) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
PubChem CID103948804
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol
SMILESCSCCCCNCc1cc(F)ccc1O
InChIInChI=1S/C12H18FNOS/c1-16-7-3-2-6-14-9-10-8-11(13)4-5-12(10)15/h4-5,8,14-15H,2-3,6-7,9H2,1H3
InChIKeyPTZGUMXCIMRIRW-UHFFFAOYSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol
CID 103948827
2-[(3-aminopropylamino)methyl]-4-fluorophenol
CID 102672647
4-fluoro-2-[(4-methylpentylamino)methyl]phenol
CID 103948054
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzoic acid
CID 107453302
2-[[3-(cyclopropylmethoxy)propylamino]methyl]-4-fluorophenol
CID 103948001
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113487487
4-fluoro-2-hydroxy-N-(4-methylsulfanylbutyl)benzamide
CID 113304588

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol (CID 103948804) is 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol is CSCCCCNCc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol?
The InChIKey is PTZGUMXCIMRIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-16-7-3-2-6-14-9-10-8-11(13)4-5-12(10)15/h4-5,8,14-15H,2-3,6-7,9H2,1H3.
What are the key properties of 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol?
4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol has a molecular weight of 243.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylsulfanylbutylamino)methyl]phenol is sourced from PubChem (CID 103948804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).