3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol

C10H15NO3S — CID 115978628

IUPAC3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
SMILESCS(=O)CCNCc1cccc(O)c1O
InChIInChI=1S/C10H15NO3S/c1-15(14)6-5-11-7-8-3-2-4-9(12)10(8)13/h2-4,11-13H,5-7H2,1H3
InChIKeyDXOXHCQJKYEBRV-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.57
Rot. Bonds5

About 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol

3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol (PubChem CID 115978628) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
PubChem CID115978628
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
SMILESCS(=O)CCNCc1cccc(O)c1O
InChIInChI=1S/C10H15NO3S/c1-15(14)6-5-11-7-8-3-2-4-9(12)10(8)13/h2-4,11-13H,5-7H2,1H3
InChIKeyDXOXHCQJKYEBRV-UHFFFAOYSA-N
XLogP0.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
CID 103953538
2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
CID 115907587
N-[(2,3-difluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115632625
3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632524
4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115654121
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957
4-[(2,3-dihydroxyphenyl)methylamino]butanamide
CID 61319309
3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116209
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
1-[(2-methylsulfinylethylamino)methyl]naphthalen-2-ol
CID 115632450

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol (CID 115978628) is 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol is CS(=O)CCNCc1cccc(O)c1O.
What is the InChIKey of 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol?
The InChIKey is DXOXHCQJKYEBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-15(14)6-5-11-7-8-3-2-4-9(12)10(8)13/h2-4,11-13H,5-7H2,1H3.
What are the key properties of 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol?
3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol has a molecular weight of 229.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 115978628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).