2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate

C13H27NO2S2 — CID 59502334

IUPAC2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NCCSSCCOC(=O)C(C)(C)C
InChIInChI=1S/C13H27NO2S2/c1-12(2,3)11(15)16-8-10-18-17-9-7-14-13(4,5)6/h14H,7-10H2,1-6H3
InChIKeySFEDPZRYOZNGEN-UHFFFAOYSA-N
MW293.50 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate

2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate (PubChem CID 59502334) has the molecular formula C13H27NO2S2 and a molecular weight of 293.50 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate
PubChem CID59502334
Molecular FormulaC13H27NO2S2
Molecular Weight293.50 g/mol
Exact Mass293.15
IUPAC Name2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)NCCSSCCOC(=O)C(C)(C)C
InChIInChI=1S/C13H27NO2S2/c1-12(2,3)11(15)16-8-10-18-17-9-7-14-13(4,5)6/h14H,7-10H2,1-6H3
InChIKeySFEDPZRYOZNGEN-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(tert-butylamino)ethyldisulfanyl]-4,4-dimethylpentan-3-one
CID 118887193
2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
CID 176588653
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid
CID 159079365
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate
CID 118263162
4-(tert-butylcarbamoylamino)butyl 2,2-dimethylpropanoate
CID 59765877
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
2-(butylamino)ethyl 2,2-dimethylpropanoate
CID 82532408
2-[2-(2,2-dimethylpropanoyloxy)ethylamino]acetate
CID 163539712
2-(prop-2-enoylamino)ethyl 2,2-dimethylpropanoate
CID 167093318
3,3-difluorobutyl 2,2-dimethylpropanoate
CID 58568306

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate (CID 59502334) is 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate is CC(C)(C)NCCSSCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate?
The InChIKey is SFEDPZRYOZNGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S2/c1-12(2,3)11(15)16-8-10-18-17-9-7-14-13(4,5)6/h14H,7-10H2,1-6H3.
What are the key properties of 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate?
2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate has a molecular weight of 293.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59502334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).