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

C12H13BrClNO2S — CID 171206578

IUPAC4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@H](N)c2ccsc2)cc(Br)c1O.Cl
InChIInChI=1S/C12H12BrNO2S.ClH/c1-16-10-5-8(4-9(13)12(10)15)11(14)7-2-3-17-6-7;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1
InChIKeyPNJHQHCNQZHVLA-RFVHGSKJSA-N
MW350.67 g/mol
LogP3.69
Rot. Bonds3

About 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride

4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171206578) has the molecular formula C12H13BrClNO2S and a molecular weight of 350.67 g/mol. Its IUPAC name is 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride
PubChem CID171206578
Molecular FormulaC12H13BrClNO2S
Molecular Weight350.67 g/mol
Exact Mass348.95
IUPAC Name4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@H](N)c2ccsc2)cc(Br)c1O.Cl
InChIInChI=1S/C12H12BrNO2S.ClH/c1-16-10-5-8(4-9(13)12(10)15)11(14)7-2-3-17-6-7;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1
InChIKeyPNJHQHCNQZHVLA-RFVHGSKJSA-N
XLogP3.69
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.67
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(S)-amino(thiophen-3-yl)methyl]-2,6-dibromophenol
CID 171200005
(S)-(3-bromo-4-methoxyphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171205925
(S)-(3,5-dimethoxyphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171199673
5-[(S)-amino(thiophen-3-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171199311
(R)-(2-bromo-4,5-dimethoxyphenyl)-thiophen-3-ylmethanamine
CID 171198892
4-[(R)-amino(thiophen-3-yl)methyl]-2,6-diiodophenol;hydrochloride
CID 171235478
(S)-thiophen-3-yl-(2,4,6-trimethoxyphenyl)methanamine;hydrochloride
CID 171201055
4-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromo-6-methoxyphenol
CID 171241821
4-[(R)-amino(thiophen-3-yl)methyl]-3-methoxyphenol
CID 171220300
(R)-(4-methoxy-3,5-dimethylphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171231254
2-[(R)-amino(thiophen-3-yl)methyl]-3-methoxyphenol;hydrochloride
CID 171235945
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride (CID 171206578) is 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride is COc1cc([C@H](N)c2ccsc2)cc(Br)c1O.Cl.
What is the InChIKey of 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is PNJHQHCNQZHVLA-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H12BrNO2S.ClH/c1-16-10-5-8(4-9(13)12(10)15)11(14)7-2-3-17-6-7;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride?
4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 350.67 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171206578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).