2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol

C12H12BrNO2S — CID 171257578

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@H](N)c2cccs2)c1O
InChIInChI=1S/C12H12BrNO2S/c1-16-8-5-4-7(13)10(12(8)15)11(14)9-3-2-6-17-9/h2-6,11,15H,14H2,1H3/t11-/m1/s1
InChIKeyIYSVXPZBBSUYRQ-LLVKDONJSA-N
MW314.20 g/mol
LogP3.27
Rot. Bonds3

About 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol

2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol (PubChem CID 171257578) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
PubChem CID171257578
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol
SMILESCOc1ccc(Br)c([C@H](N)c2cccs2)c1O
InChIInChI=1S/C12H12BrNO2S/c1-16-8-5-4-7(13)10(12(8)15)11(14)9-3-2-6-17-9/h2-6,11,15H,14H2,1H3/t11-/m1/s1
InChIKeyIYSVXPZBBSUYRQ-LLVKDONJSA-N
XLogP3.27
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.27
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-2-yl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171257579
2-[(S)-amino(thiophen-2-yl)methyl]-3-hydroxy-4-methoxybenzonitrile
CID 171258373
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256307
3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
CID 171254642
(R)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171225500
2-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-6-methoxyphenol
CID 131561211
2-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232515
2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
CID 131523204
(R)-(4-bromo-3,5-dimethoxyphenyl)-thiophen-2-ylmethanamine
CID 171221826
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
CID 171254249
(R)-(2-methoxynaphthalen-1-yl)-thiophen-2-ylmethanamine
CID 171232570
(S)-(2-methoxynaphthalen-1-yl)-thiophen-2-ylmethanamine
CID 171212951

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol (CID 171257578) is 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol is COc1ccc(Br)c([C@H](N)c2cccs2)c1O.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol?
The InChIKey is IYSVXPZBBSUYRQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-16-8-5-4-7(13)10(12(8)15)11(14)9-3-2-6-17-9/h2-6,11,15H,14H2,1H3/t11-/m1/s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol?
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methoxyphenol has a molecular weight of 314.20 g/mol, XLogP of 3.27, 3 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]-3-bromo-6-methoxyphenol is sourced from PubChem (CID 171257578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).