3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol

C10H14ClNO2S — CID 115632524

IUPAC3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
SMILESCS(=O)CCNCc1c(O)cccc1Cl
InChIInChI=1S/C10H14ClNO2S/c1-15(14)6-5-12-7-8-9(11)3-2-4-10(8)13/h2-4,12-13H,5-7H2,1H3
InChIKeyJIANMAWXBVUSJN-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.51
Rot. Bonds5

About 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol

3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol (PubChem CID 115632524) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
PubChem CID115632524
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
SMILESCS(=O)CCNCc1c(O)cccc1Cl
InChIInChI=1S/C10H14ClNO2S/c1-15(14)6-5-12-7-8-9(11)3-2-4-10(8)13/h2-4,12-13H,5-7H2,1H3
InChIKeyJIANMAWXBVUSJN-UHFFFAOYSA-N
XLogP1.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.51
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'}

Analyze 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methylsulfinylethylamino)methyl]naphthalen-2-ol
CID 115632450
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
CID 115978628
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
N-[3-[(2-chloro-6-hydroxyphenyl)methylamino]propyl]methanesulfonamide
CID 113235534
3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide
CID 113409648
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
CID 78959538
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 115699232
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-propylacetamide
CID 78959666
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
3-chloro-2-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 78959669

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol (CID 115632524) is 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol is CS(=O)CCNCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol?
The InChIKey is JIANMAWXBVUSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-15(14)6-5-12-7-8-9(11)3-2-4-10(8)13/h2-4,12-13H,5-7H2,1H3.
What are the key properties of 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol?
3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol has a molecular weight of 247.75 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol is sourced from PubChem (CID 115632524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).