2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride

C12H13BrClNOS — CID 171256307

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride
SMILESCc1ccc(Br)c([C@H](N)c2cccs2)c1O.Cl
InChIInChI=1S/C12H12BrNOS.ClH/c1-7-4-5-8(13)10(12(7)15)11(14)9-3-2-6-16-9;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1
InChIKeyDBXGVFYTFPJOTQ-RFVHGSKJSA-N
MW334.67 g/mol
LogP3.99
Rot. Bonds2

About 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride

2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride (PubChem CID 171256307) has the molecular formula C12H13BrClNOS and a molecular weight of 334.67 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride
PubChem CID171256307
Molecular FormulaC12H13BrClNOS
Molecular Weight334.67 g/mol
Exact Mass332.96
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride
SMILESCc1ccc(Br)c([C@H](N)c2cccs2)c1O.Cl
InChIInChI=1S/C12H12BrNOS.ClH/c1-7-4-5-8(13)10(12(7)15)11(14)9-3-2-6-16-9;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1
InChIKeyDBXGVFYTFPJOTQ-RFVHGSKJSA-N
XLogP3.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromo-6-methoxyphenol
CID 171257578
6-amino-2-[(R)-amino(thiophen-2-yl)methyl]-3-methylphenol;hydrochloride
CID 171253592
3-[(R)-amino(thiophen-2-yl)methyl]-4-bromo-2-hydroxybenzoic acid
CID 171254642
2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
CID 131523204
2-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171259527
(S)-(3-bromo-4-methylphenyl)-thiophen-2-ylmethanamine
CID 171203908
(R)-(2-bromo-6-fluorophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171223227
4-[(R)-amino(thiophen-2-yl)methyl]-2,6-dimethylphenol
CID 131297133
2-[(R)-amino(thiophen-2-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171254508
2-(1-amino-2-hydroxyethyl)-3-bromo-6-methylphenol
CID 84803050
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride (CID 171256307) is 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride is Cc1ccc(Br)c([C@H](N)c2cccs2)c1O.Cl.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride?
The InChIKey is DBXGVFYTFPJOTQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H12BrNOS.ClH/c1-7-4-5-8(13)10(12(7)15)11(14)9-3-2-6-16-9;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride?
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride has a molecular weight of 334.67 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride is sourced from PubChem (CID 171256307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).