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

C12H13Cl2NOS — CID 171215002

IUPAC2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@H](N)c2ccsc2)c1O.Cl
InChIInChI=1S/C12H12ClNOS.ClH/c1-7-4-9(13)5-10(12(7)15)11(14)8-2-3-16-6-8;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1
InChIKeyGCTXHBYGENARBX-RFVHGSKJSA-N
MW290.21 g/mol
LogP3.89
Rot. Bonds2

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

2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride (PubChem CID 171215002) has the molecular formula C12H13Cl2NOS and a molecular weight of 290.21 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride
PubChem CID171215002
Molecular FormulaC12H13Cl2NOS
Molecular Weight290.21 g/mol
Exact Mass289.01
IUPAC Name2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride
SMILESCc1cc(Cl)cc([C@H](N)c2ccsc2)c1O.Cl
InChIInChI=1S/C12H12ClNOS.ClH/c1-7-4-9(13)5-10(12(7)15)11(14)8-2-3-16-6-8;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1
InChIKeyGCTXHBYGENARBX-RFVHGSKJSA-N
XLogP3.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 53.89
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]-4,6-dichlorophenol;hydrochloride
CID 171217231
2-[(R)-amino(thiophen-3-yl)methyl]-4-fluoro-6-methylphenol
CID 171224998
(R)-(2,5-dichlorophenyl)-thiophen-3-ylmethanamine
CID 171202753
(R)-(2,4-dimethylphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171232778
2-[(S)-amino(thiophen-3-yl)methyl]-6-chlorophenol
CID 171204756
2-[(S)-amino(thiophen-3-yl)methyl]-4-methylphenol
CID 171202323
(S)-(2,4-dichlorophenyl)-thiophen-3-ylmethanamine
CID 171232158
4-[(R)-amino(thiophen-3-yl)methyl]-2,6-diiodophenol;hydrochloride
CID 171235478
2-[(S)-amino(thiophen-3-yl)methyl]-4,6-diiodophenol
CID 171215887
3-[(R)-amino(thiophen-3-yl)methyl]benzene-1,2-diol
CID 171220543
4-[(R)-amino(thiophen-3-yl)methyl]-3-fluorophenol;hydrochloride
CID 171218710
4-[(S)-amino(thiophen-3-yl)methyl]-3-fluorophenol;hydrochloride
CID 171199193

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride (CID 171215002) is 2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride is Cc1cc(Cl)cc([C@H](N)c2ccsc2)c1O.Cl.
What is the InChIKey of 2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride?
The InChIKey is GCTXHBYGENARBX-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H12ClNOS.ClH/c1-7-4-9(13)5-10(12(7)15)11(14)8-2-3-16-6-8;/h2-6,11,15H,14H2,1H3;1H/t11-;/m1./s1.
What are the key properties of 2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride?
2-[(S)-amino(thiophen-3-yl)methyl]-4-chloro-6-methylphenol;hydrochloride has a molecular weight of 290.21 g/mol, XLogP of 3.89, 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-chloro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171215002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).