2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride

C11H12ClNO3S — CID 171217050

IUPAC2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.N[C@H](c1ccsc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C11H11NO3S.ClH/c12-11(6-1-2-16-5-6)10-8(14)3-7(13)4-9(10)15;/h1-5,11,13-15H,12H2;1H/t11-;/m1./s1
InChIKeyONZWPCRYTOYJPT-RFVHGSKJSA-N
MW273.74 g/mol
LogP2.33
Rot. Bonds2

About 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride

2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride (PubChem CID 171217050) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride
PubChem CID171217050
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride
SMILESCl.N[C@H](c1ccsc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C11H11NO3S.ClH/c12-11(6-1-2-16-5-6)10-8(14)3-7(13)4-9(10)15;/h1-5,11,13-15H,12H2;1H/t11-;/m1./s1
InChIKeyONZWPCRYTOYJPT-RFVHGSKJSA-N
XLogP2.33
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-(2,3,4,5,6-pentafluorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171210314
3-[(R)-amino(thiophen-3-yl)methyl]phenol;hydrochloride
CID 171218066
3-[(S)-amino(thiophen-3-yl)methyl]phenol;hydrochloride
CID 171198549
2-[(R)-amino(thiophen-3-yl)methyl]-3-methoxyphenol;hydrochloride
CID 171235945
4-[(R)-amino(thiophen-3-yl)methyl]-2,6-diiodophenol;hydrochloride
CID 171235478
3-[(R)-amino(thiophen-3-yl)methyl]-2,4,6-tribromophenol
CID 171216422
(S)-(2,3,5,6-tetrafluorophenyl)-thiophen-3-ylmethanamine
CID 171210488
4-[(S)-amino(thiophen-3-yl)methyl]-2-fluorophenol
CID 171198764
5-[(S)-amino(thiophen-3-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171199311
3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol
CID 171220543
4-[(S)-amino(thiophen-3-yl)methyl]-2,6-dibromophenol
CID 171200005
4-[(R)-amino(thiophen-3-yl)methyl]-3-fluorophenol;hydrochloride
CID 171218710

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride?
The IUPAC name of 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride (CID 171217050) is 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride is Cl.N[C@H](c1ccsc1)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride?
The InChIKey is ONZWPCRYTOYJPT-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H11NO3S.ClH/c12-11(6-1-2-16-5-6)10-8(14)3-7(13)4-9(10)15;/h1-5,11,13-15H,12H2;1H/t11-;/m1./s1.
What are the key properties of 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride?
2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride has a molecular weight of 273.74 g/mol, XLogP of 2.33, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride is sourced from PubChem (CID 171217050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).