(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride

C₂₁H₂₇ClN₂O₂S — CID 154915897

About (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride

(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 154915897) has the molecular formula C₂₁H₂₇ClN₂O₂S and a molecular weight of 406.98 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride
• PubChem CID: 154915897
• Molecular Formula: C₂₁H₂₇ClN₂O₂S
• Molecular Weight: 406.98 g/mol
• Exact Mass: 406.15
• IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride
• SMILES: Cc1ccccc1SC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.Cl
• InChI: InChI=1S/C21H26N2O2S.ClH/c1-15-4-2-3-5-20(15)26-18-10-12-23(13-11-18)21(25)19(22)14-16-6-8-17(24)9-7-16;/h2-9,18-19,24H,10-14,22H2,1H3;1H/t19-;/m0./s1
• InChIKey: GBXGHKPKORPMCW-FYZYNONXSA-N
• XLogP: 3.78
• TPSA: 66.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.98
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride?

The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride (CID 154915897) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride.

What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride?

The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride is Cc1ccccc1SC1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1.Cl.

What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride?

The InChIKey is GBXGHKPKORPMCW-FYZYNONXSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c1-15-4-2-3-5-20(15)26-18-10-12-23(13-11-18)21(25)19(22)14-16-6-8-17(24)9-7-16;/h2-9,18-19,24H,10-14,22H2,1H3;1H/t19-;/m0./s1.

What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride?

(2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 154915897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154915897 — identifiers, structure, computed properties (public domain)

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