2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate

C9H19NO2S — CID 170292984

IUPAC2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate
SMILESCCC(C)(S)C(=O)OCCN(C)C
InChIInChI=1S/C9H19NO2S/c1-5-9(2,13)8(11)12-7-6-10(3)4/h13H,5-7H2,1-4H3
InChIKeyQXPIFYPDMZEFOL-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.19
Rot. Bonds5

About 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate

2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate (PubChem CID 170292984) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate
PubChem CID170292984
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate
SMILESCCC(C)(S)C(=O)OCCN(C)C
InChIInChI=1S/C9H19NO2S/c1-5-9(2,13)8(11)12-7-6-10(3)4/h13H,5-7H2,1-4H3
InChIKeyQXPIFYPDMZEFOL-UHFFFAOYSA-N
XLogP1.19
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
CID 163919328
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
CID 91448235
2-(dimethylamino)ethyl 2-methyl-2-propylhexanoate
CID 142030334
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 137436474
2-(dimethylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88569261
2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 158569103
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
CID 159089434
2-(dimethylamino)ethyl N,N-dimethylcarbamate
CID 15114748
2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate
CID 102025529

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate (CID 170292984) is 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate is CCC(C)(S)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate?
The InChIKey is QXPIFYPDMZEFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-5-9(2,13)8(11)12-7-6-10(3)4/h13H,5-7H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate?
2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate has a molecular weight of 205.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate is sourced from PubChem (CID 170292984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).