3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride

C12H11ClN2OS — CID 171259250

IUPAC3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc([C@H](N)c2cccs2)c1O
InChIInChI=1S/C12H10N2OS.ClH/c13-7-8-3-1-4-9(12(8)15)11(14)10-5-2-6-16-10;/h1-6,11,15H,14H2;1H/t11-;/m0./s1
InChIKeyVCFYGGRZHHSULN-MERQFXBCSA-N
MW266.75 g/mol
LogP2.80
Rot. Bonds2

About 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride

3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride (PubChem CID 171259250) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride
PubChem CID171259250
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride
SMILESCl.N#Cc1cccc([C@H](N)c2cccs2)c1O
InChIInChI=1S/C12H10N2OS.ClH/c13-7-8-3-1-4-9(12(8)15)11(14)10-5-2-6-16-10;/h1-6,11,15H,14H2;1H/t11-;/m0./s1
InChIKeyVCFYGGRZHHSULN-MERQFXBCSA-N
XLogP2.80
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.80
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-[(R)-amino(thiophen-2-yl)methyl]benzonitrile;hydrochloride
CID 171221604
2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
CID 171299617
3-[amino(cyano)methyl]-2-hydroxybenzonitrile
CID 130862955
2-[(R)-amino(thiophen-2-yl)methyl]-6-ethylphenol
CID 131474348
2-[(S)-amino(thiophen-2-yl)methyl]-6-ethoxyphenol;hydrochloride
CID 171216033
3-[(S)-amino(thiophen-2-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171257764
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
2-[(R)-amino(thiophen-2-yl)methyl]-4,6-dibromophenol
CID 131274072

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride?
The IUPAC name of 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride (CID 171259250) is 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride.
What is the SMILES notation for 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride?
The canonical SMILES for 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride is Cl.N#Cc1cccc([C@H](N)c2cccs2)c1O.
What is the InChIKey of 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride?
The InChIKey is VCFYGGRZHHSULN-MERQFXBCSA-N. The full InChI is InChI=1S/C12H10N2OS.ClH/c13-7-8-3-1-4-9(12(8)15)11(14)10-5-2-6-16-10;/h1-6,11,15H,14H2;1H/t11-;/m0./s1.
What are the key properties of 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride?
3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride has a molecular weight of 266.75 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-amino(thiophen-2-yl)methyl]-2-hydroxybenzonitrile;hydrochloride is sourced from PubChem (CID 171259250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).