2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride

C16H20ClNOS — CID 18435852

IUPAC2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride
SMILESCl.NC(CS)COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C16H19NOS.ClH/c17-15(12-19)11-18-16-8-6-14(7-9-16)10-13-4-2-1-3-5-13;/h1-9,15,19H,10-12,17H2;1H
InChIKeyORZRWROKBOMOEG-UHFFFAOYSA-N
MW309.86 g/mol
LogP3.34
Rot. Bonds6

About 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride

2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride (PubChem CID 18435852) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride
PubChem CID18435852
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride
SMILESCl.NC(CS)COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C16H19NOS.ClH/c17-15(12-19)11-18-16-8-6-14(7-9-16)10-13-4-2-1-3-5-13;/h1-9,15,19H,10-12,17H2;1H
InChIKeyORZRWROKBOMOEG-UHFFFAOYSA-N
XLogP3.34
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzylphenoxy)methanamine
CID 67208849
(2S)-2-amino-3-phenylmethoxypropane-1-thiol
CID 87876386
1-(4-methylphenoxy)-3-phenylpropan-2-amine
CID 117241547
3-[4-[[4-(2-amino-3-hydroxypropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 145484707
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250
2-(2-sulfanylethylsulfanyl)-3-[4-[[4-[3-sulfanyl-2-(2-sulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propane-1-thiol
CID 139527860
2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 10220869
(2S)-2-amino-6-phenoxyhexane-1-thiol;hydrochloride
CID 87876325
1-(4-benzylphenoxy)-3-(methylamino)propan-2-ol
CID 62274722
3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
CID 62273170
1-(4-phenylphenoxy)butan-2-amine
CID 62039154
(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride?
The IUPAC name of 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride (CID 18435852) is 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride.
What is the SMILES notation for 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride?
The canonical SMILES for 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride is Cl.NC(CS)COc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride?
The InChIKey is ORZRWROKBOMOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS.ClH/c17-15(12-19)11-18-16-8-6-14(7-9-16)10-13-4-2-1-3-5-13;/h1-9,15,19H,10-12,17H2;1H.
What are the key properties of 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride?
2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride has a molecular weight of 309.86 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-benzylphenoxy)propane-1-thiol;hydrochloride is sourced from PubChem (CID 18435852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).