(1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride

C17H22ClNO2S — CID 110177289

IUPAC(1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride
SMILESCC(C[NH2+]C(C)C(O)c1ccccc1)C(=O)c1cccs1.[Cl-]
InChIInChI=1S/C17H21NO2S.ClH/c1-12(16(19)15-9-6-10-21-15)11-18-13(2)17(20)14-7-4-3-5-8-14;/h3-10,12-13,17-18,20H,11H2,1-2H3;1H
InChIKeyAKTNQHBGECWSSA-UHFFFAOYSA-N
MW339.89 g/mol
LogP-0.74
Rot. Bonds7

About (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride

(1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride (PubChem CID 110177289) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride.

Molecular Properties

Compound Name(1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride
PubChem CID110177289
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC Name(1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride
SMILESCC(C[NH2+]C(C)C(O)c1ccccc1)C(=O)c1cccs1.[Cl-]
InChIInChI=1S/C17H21NO2S.ClH/c1-12(16(19)15-9-6-10-21-15)11-18-13(2)17(20)14-7-4-3-5-8-14;/h3-10,12-13,17-18,20H,11H2,1-2H3;1H
InChIKeyAKTNQHBGECWSSA-UHFFFAOYSA-N
XLogP-0.74
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxy-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 4122342
2-(4-hydroxybenzoyl)butyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174249
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 7331312
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
2-methyl-1-phenyl-4-thiophen-2-ylbutane-1,4-dione
CID 2802249
(2S)-2-anilino-1-thiophen-2-ylpropan-1-one
CID 155933844
4-oxo-N-[(1S)-1-phenylethyl]-4-thiophen-2-ylbutanamide
CID 2704695
2-[[(1S)-1-phenylethyl]amino]-1-thiophen-2-ylethanone
CID 2385109
(2S)-2-(methylamino)-1-thiophen-2-ylpropan-1-one
CID 93492517
[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
CID 110175418
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
CID 6922967

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride?
The IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride (CID 110177289) is (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride.
What is the SMILES notation for (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride?
The canonical SMILES for (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride is CC(C[NH2+]C(C)C(O)c1ccccc1)C(=O)c1cccs1.[Cl-].
What is the InChIKey of (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride?
The InChIKey is AKTNQHBGECWSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S.ClH/c1-12(16(19)15-9-6-10-21-15)11-18-13(2)17(20)14-7-4-3-5-8-14;/h3-10,12-13,17-18,20H,11H2,1-2H3;1H.
What are the key properties of (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride?
(1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride has a molecular weight of 339.89 g/mol, XLogP of -0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenylpropan-2-yl)-(2-methyl-3-oxo-3-thiophen-2-ylpropyl)azanium chloride is sourced from PubChem (CID 110177289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).