(2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol

C16H19NO2S — CID 174283058

IUPAC(2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol
SMILESOC[C@@H](O)CNCc1cccc(-c2cccc(S)c2)c1
InChIInChI=1S/C16H19NO2S/c18-11-15(19)10-17-9-12-3-1-4-13(7-12)14-5-2-6-16(20)8-14/h1-8,15,17-20H,9-11H2/t15-/m0/s1
InChIKeyXFVFZFVYUZQXGA-HNNXBMFYSA-N
MW289.40 g/mol
LogP2.09
Rot. Bonds6

About (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol

(2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol (PubChem CID 174283058) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol
PubChem CID174283058
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name(2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol
SMILESOC[C@@H](O)CNCc1cccc(-c2cccc(S)c2)c1
InChIInChI=1S/C16H19NO2S/c18-11-15(19)10-17-9-12-3-1-4-13(7-12)14-5-2-6-16(20)8-14/h1-8,15,17-20H,9-11H2/t15-/m0/s1
InChIKeyXFVFZFVYUZQXGA-HNNXBMFYSA-N
XLogP2.09
TPSA52.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol
CID 107230520
(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
(2R)-3-(pyridin-3-ylmethylamino)propane-1,2-diol
CID 94252864
3-[(benzylamino)methyl]benzenethiol
CID 145471607
(2R)-3-[(2,6-dichlorophenyl)methylamino]propane-1,2-diol
CID 96921213
1-[(3-ethylphenyl)methylamino]butan-2-ol
CID 142241799
3-[(4-bromo-3-methylphenyl)methylamino]propane-1,2-diol
CID 66473650
N-[(3-phenylphenyl)methyl]ethanamine
CID 54178417
3-[(6-methoxynaphthalen-2-yl)methylamino]propane-1,2-diol
CID 66175454
(2S)-3-(furan-3-ylmethylamino)propane-1,2-diol
CID 104874092
1-[(3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631776
4-methyl-1-[(3-methylphenyl)methylamino]pentan-2-ol
CID 103631788

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol (CID 174283058) is (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol is OC[C@@H](O)CNCc1cccc(-c2cccc(S)c2)c1.
What is the InChIKey of (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol?
The InChIKey is XFVFZFVYUZQXGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-11-15(19)10-17-9-12-3-1-4-13(7-12)14-5-2-6-16(20)8-14/h1-8,15,17-20H,9-11H2/t15-/m0/s1.
What are the key properties of (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol?
(2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol has a molecular weight of 289.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-(3-sulfanylphenyl)phenyl]methylamino]propane-1,2-diol is sourced from PubChem (CID 174283058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).