[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium

C17H28NO3S+ — CID 9242140

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
SMILESCC[NH+](Cc1cc(C(C)C)c(C)cc1O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO3S/c1-5-18(15-6-7-22(20,21)11-15)10-14-9-16(12(2)3)13(4)8-17(14)19/h8-9,12,15,19H,5-7,10-11H2,1-4H3/p+1/t15-/m0/s1
InChIKeyALNFSNIFZVZQIQ-HNNXBMFYSA-O
MW326.48 g/mol
LogP1.42
Rot. Bonds5

About [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium

[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium (PubChem CID 9242140) has the molecular formula C17H28NO3S+ and a molecular weight of 326.48 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
PubChem CID9242140
Molecular FormulaC17H28NO3S+
Molecular Weight326.48 g/mol
Exact Mass326.18
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
SMILESCC[NH+](Cc1cc(C(C)C)c(C)cc1O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO3S/c1-5-18(15-6-7-22(20,21)11-15)10-14-9-16(12(2)3)13(4)8-17(14)19/h8-9,12,15,19H,5-7,10-11H2,1-4H3/p+1/t15-/m0/s1
InChIKeyALNFSNIFZVZQIQ-HNNXBMFYSA-O
XLogP1.42
TPSA58.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 51.42
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

[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
CID 9242132
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium
CID 9242119
(1,1-dioxothiolan-3-yl)-diethylazanium chloride
CID 44891414
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4,5-dimethylphenol
CID 24605390
(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 7911352
[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]azanium
CID 7988281
[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
CID 9281496
bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium
CID 18801477
1-ethyl-5-methyl-2,4-di(propan-2-yl)benzene
CID 18711823
(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243320
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9242647

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium (CID 9242140) is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium is CC[NH+](Cc1cc(C(C)C)c(C)cc1O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium?
The InChIKey is ALNFSNIFZVZQIQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H27NO3S/c1-5-18(15-6-7-22(20,21)11-15)10-14-9-16(12(2)3)13(4)8-17(14)19/h8-9,12,15,19H,5-7,10-11H2,1-4H3/p+1/t15-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium has a molecular weight of 326.48 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium is sourced from PubChem (CID 9242140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).