4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol

C11H17NO4S — CID 103953538

IUPAC4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
SMILESCS(=O)CCCNCc1ccc(O)c(O)c1O
InChIInChI=1S/C11H17NO4S/c1-17(16)6-2-5-12-7-8-3-4-9(13)11(15)10(8)14/h3-4,12-15H,2,5-7H2,1H3
InChIKeyQJNMHGBVDLOKPD-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.66
Rot. Bonds6

About 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol

4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol (PubChem CID 103953538) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
PubChem CID103953538
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
SMILESCS(=O)CCCNCc1ccc(O)c(O)c1O
InChIInChI=1S/C11H17NO4S/c1-17(16)6-2-5-12-7-8-3-4-9(13)11(15)10(8)14/h3-4,12-15H,2,5-7H2,1H3
InChIKeyQJNMHGBVDLOKPD-UHFFFAOYSA-N
XLogP0.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
CID 115907587
3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
CID 115978628
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115654144
2,6-difluoro-4-[(3-methylsulfinylpropylamino)methyl]phenol
CID 113251430
3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
CID 102665106
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
N-[(2,3,4-trihydroxyphenyl)methyl]acetamide
CID 160759755
N-[(2,3-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632916
4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115654121

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol (CID 103953538) is 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol is CS(=O)CCCNCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol?
The InChIKey is QJNMHGBVDLOKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-17(16)6-2-5-12-7-8-3-4-9(13)11(15)10(8)14/h3-4,12-15H,2,5-7H2,1H3.
What are the key properties of 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol?
4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol has a molecular weight of 259.33 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).