4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol

C11H16FNOS — CID 103948827

IUPAC4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol
SMILESCSCCCNCc1cc(F)ccc1O
InChIInChI=1S/C11H16FNOS/c1-15-6-2-5-13-8-9-7-10(12)3-4-11(9)14/h3-4,7,13-14H,2,5-6,8H2,1H3
InChIKeyRTAPSSMZJFJIIV-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.37
Rot. Bonds6

About 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol

4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol (PubChem CID 103948827) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol
PubChem CID103948827
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol
SMILESCSCCCNCc1cc(F)ccc1O
InChIInChI=1S/C11H16FNOS/c1-15-6-2-5-13-8-9-7-10(12)3-4-11(9)14/h3-4,7,13-14H,2,5-6,8H2,1H3
InChIKeyRTAPSSMZJFJIIV-UHFFFAOYSA-N
XLogP2.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.37
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-[(4-methylsulfanylbutylamino)methyl]phenol
CID 103948804
2-[(3-aminopropylamino)methyl]-4-fluorophenol
CID 102672647
4-fluoro-2-[(4-methylpentylamino)methyl]phenol
CID 103948054
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
2-[[3-(cyclopropylmethoxy)propylamino]methyl]-4-fluorophenol
CID 103948001
2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-4-fluorophenol
CID 107694443
4-fluoro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 91811726
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenol
CID 115968066
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
4-fluoro-2-[(2-piperidin-1-ylethylamino)methyl]phenol
CID 103949282

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol (CID 103948827) is 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol is CSCCCNCc1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol?
The InChIKey is RTAPSSMZJFJIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-15-6-2-5-13-8-9-7-10(12)3-4-11(9)14/h3-4,7,13-14H,2,5-6,8H2,1H3.
What are the key properties of 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol?
4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol has a molecular weight of 229.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol is sourced from PubChem (CID 103948827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).