2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride

C13H16ClNO2S — CID 171216033

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride
SMILESCCOc1cccc([C@H](N)c2cccs2)c1O.Cl
InChIInChI=1S/C13H15NO2S.ClH/c1-2-16-10-6-3-5-9(13(10)15)12(14)11-7-4-8-17-11;/h3-8,12,15H,2,14H2,1H3;1H/t12-;/m0./s1
InChIKeyATNKVTZFXRDFRZ-YDALLXLXSA-N
MW285.80 g/mol
LogP3.32
Rot. Bonds4

About 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride

2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride (PubChem CID 171216033) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride
PubChem CID171216033
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride
SMILESCCOc1cccc([C@H](N)c2cccs2)c1O.Cl
InChIInChI=1S/C13H15NO2S.ClH/c1-2-16-10-6-3-5-9(13(10)15)12(14)11-7-4-8-17-11;/h3-8,12,15H,2,14H2,1H3;1H/t12-;/m0./s1
InChIKeyATNKVTZFXRDFRZ-YDALLXLXSA-N
XLogP3.32
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-amino(thiophen-3-yl)methyl]-6-ethoxyphenol;hydrochloride
CID 171216035
2-[(R)-amino(thiophen-2-yl)methyl]-6-ethylphenol
CID 131474348
2-[(1R)-1-aminopropyl]-6-ethoxyphenol;hydrochloride
CID 171216004
(2-bromo-4,5-diethoxyphenyl)-thiophen-2-ylmethanamine
CID 43464721
2-[(1R)-1-amino-2-fluoroethyl]-6-ethoxyphenol;hydrochloride
CID 171235629
(2-methoxyphenyl)-thiophen-2-ylmethanamine
CID 43186740
3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride
CID 171259250
2-ethoxy-6-[(1S)-1-hydroxyethyl]phenol
CID 130740621
2-ethoxy-6-[(1R)-1-hydroxyethyl]phenol
CID 130649136
(S)-(2-ethoxynaphthalen-1-yl)-thiophen-2-ylmethanamine;hydrochloride
CID 171213408
2-[(S)-amino(thiophen-2-yl)methyl]-4-fluoro-6-methoxyphenol;hydrochloride
CID 171259372
2-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232515

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride (CID 171216033) is 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride is CCOc1cccc([C@H](N)c2cccs2)c1O.Cl.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride?
The InChIKey is ATNKVTZFXRDFRZ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H15NO2S.ClH/c1-2-16-10-6-3-5-9(13(10)15)12(14)11-7-4-8-17-11;/h3-8,12,15H,2,14H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride?
2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride has a molecular weight of 285.80 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride is sourced from PubChem (CID 171216033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).