3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol

C10H15NO2S — CID 171857392

IUPAC3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(S)cc1
InChIInChI=1S/C10H15NO2S/c1-11-6-9(12)10(13)7-2-4-8(14)5-3-7/h2-5,9-14H,6H2,1H3
InChIKeyULPQPZUICITVDO-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.59
Rot. Bonds4

About 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol

3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol (PubChem CID 171857392) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
PubChem CID171857392
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol
SMILESCNCC(O)C(O)c1ccc(S)cc1
InChIInChI=1S/C10H15NO2S/c1-11-6-9(12)10(13)7-2-4-8(14)5-3-7/h2-5,9-14H,6H2,1H3
InChIKeyULPQPZUICITVDO-UHFFFAOYSA-N
XLogP0.59
TPSA52.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol 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-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
3-(methylamino)-1-(4-propylphenyl)propane-1,2-diol
CID 171857789
1-[4-(diethoxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859140
2-methyl-1-(4-sulfanylphenyl)propan-1-ol
CID 123891512
3-(methylamino)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propane-1,2-diol
CID 171858536
3-(methylamino)-1-[4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 171858532
3-(methylamino)-1-thiophen-3-ylpropane-1,2-diol
CID 171857359
2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171858801
1-(4-bromo-3-fluorophenyl)-3-(methylamino)propane-1,2-diol
CID 171859019
1-[4-hydroxy-3-(hydroxymethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171857811
1-[4-(2-methoxyphenyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171859130
1-(6-methoxynaphthalen-2-yl)-3-(methylamino)propane-1,2-diol
CID 171858748

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol?
The IUPAC name of 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol (CID 171857392) is 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol?
The canonical SMILES for 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol is CNCC(O)C(O)c1ccc(S)cc1.
What is the InChIKey of 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol?
The InChIKey is ULPQPZUICITVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-11-6-9(12)10(13)7-2-4-8(14)5-3-7/h2-5,9-14H,6H2,1H3.
What are the key properties of 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol?
3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol has a molecular weight of 213.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(4-sulfanylphenyl)propane-1,2-diol is sourced from PubChem (CID 171857392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).