2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol

C12H13NOS — CID 171202323

IUPAC2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](N)c2ccsc2)c1
InChIInChI=1S/C12H13NOS/c1-8-2-3-11(14)10(6-8)12(13)9-4-5-15-7-9/h2-7,12,14H,13H2,1H3/t12-/m1/s1
InChIKeyYBYQAFAZVMOSMP-GFCCVEGCSA-N
MW219.31 g/mol
LogP2.81
Rot. Bonds2

About 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol

2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol (PubChem CID 171202323) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol
PubChem CID171202323
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol
SMILESCc1ccc(O)c([C@H](N)c2ccsc2)c1
InChIInChI=1S/C12H13NOS/c1-8-2-3-11(14)10(6-8)12(13)9-4-5-15-7-9/h2-7,12,14H,13H2,1H3/t12-/m1/s1
InChIKeyYBYQAFAZVMOSMP-GFCCVEGCSA-N
XLogP2.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.81
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-[(R)-amino(thiophen-3-yl)methyl]-4-methoxyphenol;hydrochloride
CID 171222266
(R)-(2,4-dimethylphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171232778
(S)-(2-bromo-4-methylphenyl)-thiophen-3-ylmethanamine
CID 171221689
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol
CID 171220543
(3-methylphenyl)-thiophen-3-ylmethanamine
CID 60819503
2-[(R)-amino(thiophen-3-yl)methyl]-4-fluoro-6-methylphenol
CID 171224998
(2,5-dimethylthiophen-3-yl)-thiophen-3-ylmethanamine
CID 43464505
2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride
CID 171215002
2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride
CID 171217050
4-[(S)-amino(thiophen-3-yl)methyl]-2-fluorophenol
CID 171198764
4-[(R)-amino(thiophen-3-yl)methyl]-3-methoxyphenol
CID 171220300

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol?
The IUPAC name of 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol (CID 171202323) is 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol?
The canonical SMILES for 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol is Cc1ccc(O)c([C@H](N)c2ccsc2)c1.
What is the InChIKey of 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol?
The InChIKey is YBYQAFAZVMOSMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NOS/c1-8-2-3-11(14)10(6-8)12(13)9-4-5-15-7-9/h2-7,12,14H,13H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol?
2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol has a molecular weight of 219.31 g/mol, XLogP of 2.81, 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-3-yl)methyl]-4-methylphenol is sourced from PubChem (CID 171202323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).