3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol

C14H23NO3S — CID 154376449

IUPAC3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol
SMILESOCCN(CCSCc1ccccc1)CC(O)CO
InChIInChI=1S/C14H23NO3S/c16-8-6-15(10-14(18)11-17)7-9-19-12-13-4-2-1-3-5-13/h1-5,14,16-18H,6-12H2
InChIKeyISKDAGWZNKBYOL-UHFFFAOYSA-N
MW285.41 g/mol
LogP0.57
Rot. Bonds10

About 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol

3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol (PubChem CID 154376449) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol
PubChem CID154376449
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol
SMILESOCCN(CCSCc1ccccc1)CC(O)CO
InChIInChI=1S/C14H23NO3S/c16-8-6-15(10-14(18)11-17)7-9-19-12-13-4-2-1-3-5-13/h1-5,14,16-18H,6-12H2
InChIKeyISKDAGWZNKBYOL-UHFFFAOYSA-N
XLogP0.57
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-[bis(2-hydroxyethyl)amino]-3-(N-methylanilino)propan-2-ol
CID 117063243
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
CID 54202993
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
CID 5134016
2-[(3-amino-2-phenylpropyl)-(2-hydroxyethyl)amino]ethanol
CID 61242461
4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol
CID 64808012
1-[2-hydroxyethyl(2-phenylethyl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 86942993
4-benzylsulfanylbutanoic acid
CID 22388924

Frequently Asked Questions

What is the IUPAC name of 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol?
The IUPAC name of 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol (CID 154376449) is 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol is OCCN(CCSCc1ccccc1)CC(O)CO.
What is the InChIKey of 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol?
The InChIKey is ISKDAGWZNKBYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c16-8-6-15(10-14(18)11-17)7-9-19-12-13-4-2-1-3-5-13/h1-5,14,16-18H,6-12H2.
What are the key properties of 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol?
3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol has a molecular weight of 285.41 g/mol, XLogP of 0.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzylsulfanylethyl(2-hydroxyethyl)amino]propane-1,2-diol is sourced from PubChem (CID 154376449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).