tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate

C12H25NO3S — CID 116688029

IUPACtert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate
SMILESCOCCNCCCSCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-12(2,3)16-11(14)10-17-9-5-6-13-7-8-15-4/h13H,5-10H2,1-4H3
InChIKeyUMEZEULTMSANMC-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.69
Rot. Bonds9

About tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate

tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate (PubChem CID 116688029) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate
PubChem CID116688029
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Nametert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate
SMILESCOCCNCCCSCC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-12(2,3)16-11(14)10-17-9-5-6-13-7-8-15-4/h13H,5-10H2,1-4H3
InChIKeyUMEZEULTMSANMC-UHFFFAOYSA-N
XLogP1.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[3-(2-methoxyethylamino)propylsulfanyl]acetamide
CID 114235060
2-[3-(2-methoxyethylamino)propylsulfanyl]ethanol
CID 64612517
3-tert-butylsulfanyl-N-(2-methoxyethyl)propan-1-amine
CID 62576720
N,N'-bis(2-methoxyethyl)butane-1,4-diamine
CID 62568234
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid
CID 54500070
tert-butyl 3-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]propanoate
CID 103263911
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl N-[2-(2-methoxyethylamino)ethoxy]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
CID 161133632
tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
CID 107511557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate (CID 116688029) is tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate is COCCNCCCSCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate?
The InChIKey is UMEZEULTMSANMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-12(2,3)16-11(14)10-17-9-5-6-13-7-8-15-4/h13H,5-10H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate?
tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate has a molecular weight of 263.40 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-methoxyethylamino)propylsulfanyl]acetate is sourced from PubChem (CID 116688029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).