2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol

C12H19NO2S — CID 115907587

IUPAC2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
SMILESCc1cccc(CNCCCS(C)=O)c1O
InChIInChI=1S/C12H19NO2S/c1-10-5-3-6-11(12(10)14)9-13-7-4-8-16(2)15/h3,5-6,13-14H,4,7-9H2,1-2H3
InChIKeyPMNJWRTZAFMWDM-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.56
Rot. Bonds6

About 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol

2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol (PubChem CID 115907587) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
PubChem CID115907587
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
SMILESCc1cccc(CNCCCS(C)=O)c1O
InChIInChI=1S/C12H19NO2S/c1-10-5-3-6-11(12(10)14)9-13-7-4-8-16(2)15/h3,5-6,13-14H,4,7-9H2,1-2H3
InChIKeyPMNJWRTZAFMWDM-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.56
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-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
CID 103953538
2-(butylaminomethyl)-6-methylphenol
CID 82669937
3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
CID 115978628
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 115924245
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632916
2-methyl-6-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]phenol
CID 112554384
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957
2-methyl-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
CID 112554057
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 114048769

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol?
The IUPAC name of 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol (CID 115907587) is 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol.
What is the SMILES notation for 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol?
The canonical SMILES for 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol is Cc1cccc(CNCCCS(C)=O)c1O.
What is the InChIKey of 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol?
The InChIKey is PMNJWRTZAFMWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-10-5-3-6-11(12(10)14)9-13-7-4-8-16(2)15/h3,5-6,13-14H,4,7-9H2,1-2H3.
What are the key properties of 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol?
2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol has a molecular weight of 241.36 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol is sourced from PubChem (CID 115907587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).