3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol

C11H11NO2S — CID 171220543

IUPAC3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol
SMILESN[C@@H](c1ccsc1)c1cccc(O)c1O
InChIInChI=1S/C11H11NO2S/c12-10(7-4-5-15-6-7)8-2-1-3-9(13)11(8)14/h1-6,10,13-14H,12H2/t10-/m0/s1
InChIKeyUVQAZGWKTMKNQP-JTQLQIEISA-N
MW221.28 g/mol
LogP2.21
Rot. Bonds2

About 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol

3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol (PubChem CID 171220543) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol
PubChem CID171220543
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol
SMILESN[C@@H](c1ccsc1)c1cccc(O)c1O
InChIInChI=1S/C11H11NO2S/c12-10(7-4-5-15-6-7)8-2-1-3-9(13)11(8)14/h1-6,10,13-14H,12H2/t10-/m0/s1
InChIKeyUVQAZGWKTMKNQP-JTQLQIEISA-N
XLogP2.21
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-amino(thiophen-3-yl)methyl]-6-chlorophenol
CID 171204756
2-[(R)-amino(thiophen-3-yl)methyl]-6-fluorophenol;hydrochloride
CID 171218453
2-[(S)-amino(thiophen-3-yl)methyl]-6-ethoxyphenol;hydrochloride
CID 171216035
(2-fluorophenyl)-thiophen-3-ylmethanamine
CID 62502632
3-[(S)-amino(thiophen-3-yl)methyl]phenol;hydrochloride
CID 171198549
3-[(R)-amino(thiophen-3-yl)methyl]phenol;hydrochloride
CID 171218066
2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol
CID 171202323
(S)-(3-bromo-2-fluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171203703
2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol
CID 171215887
2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride
CID 171217050
quinolin-8-yl(thiophen-3-yl)methanamine
CID 81220765
(S)-[3-fluoro-2-(trifluoromethyl)phenyl]-thiophen-3-ylmethanamine
CID 171211443

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol (CID 171220543) is 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol is N[C@@H](c1ccsc1)c1cccc(O)c1O.
What is the InChIKey of 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol?
The InChIKey is UVQAZGWKTMKNQP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11NO2S/c12-10(7-4-5-15-6-7)8-2-1-3-9(13)11(8)14/h1-6,10,13-14H,12H2/t10-/m0/s1.
What are the key properties of 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol?
3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol has a molecular weight of 221.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol is sourced from PubChem (CID 171220543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).