[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium

C18H28NO5S+ — CID 100916341

IUPAC[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium
SMILESCCOC[C@@H](COc1ccc(NC(=O)CC[S+](C)C)cc1)OC(C)=O
InChIInChI=1S/C18H27NO5S/c1-5-22-12-17(24-14(2)20)13-23-16-8-6-15(7-9-16)19-18(21)10-11-25(3)4/h6-9,17H,5,10-13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyIMLXTJYQZUHJLK-KRWDZBQOSA-O
MW370.49 g/mol
LogP2.24
Rot. Bonds11

About [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium

[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium (PubChem CID 100916341) has the molecular formula C18H28NO5S+ and a molecular weight of 370.49 g/mol. Its IUPAC name is [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium.

Molecular Properties

Compound Name[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium
PubChem CID100916341
Molecular FormulaC18H28NO5S+
Molecular Weight370.49 g/mol
Exact Mass370.17
IUPAC Name[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium
SMILESCCOC[C@@H](COc1ccc(NC(=O)CC[S+](C)C)cc1)OC(C)=O
InChIInChI=1S/C18H27NO5S/c1-5-22-12-17(24-14(2)20)13-23-16-8-6-15(7-9-16)19-18(21)10-11-25(3)4/h6-9,17H,5,10-13H2,1-4H3/p+1/t17-/m0/s1
InChIKeyIMLXTJYQZUHJLK-KRWDZBQOSA-O
XLogP2.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
CID 10530184
[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
CID 10815218
[1-ethoxy-3-[3-(3-methylsulfanylpropanoylamino)phenoxy]propan-2-yl] acetate
CID 10736929
[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium
CID 101121358
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
N-(4-ethoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119670696
N-(4-ethoxyphenyl)-4-(propan-2-ylamino)butanamide
CID 54928721
(3-anilino-3-oxopropyl)-dimethylsulfanium
CID 10786108
N-(4-butoxyphenyl)butanamide
CID 4939679
4-[2-[6-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-6-oxohexanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119959
4-[2-[5-[2-[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinyl]-5-oxopentanoyl]hydrazinyl]-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 5119958
[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate
CID 86740531

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium?
The IUPAC name of [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium (CID 100916341) is [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium.
What is the SMILES notation for [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium?
The canonical SMILES for [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium is CCOC[C@@H](COc1ccc(NC(=O)CC[S+](C)C)cc1)OC(C)=O.
What is the InChIKey of [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium?
The InChIKey is IMLXTJYQZUHJLK-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H27NO5S/c1-5-22-12-17(24-14(2)20)13-23-16-8-6-15(7-9-16)19-18(21)10-11-25(3)4/h6-9,17H,5,10-13H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium?
[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium has a molecular weight of 370.49 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium is sourced from PubChem (CID 100916341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).