tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate

C13H27NO2S — CID 116687939

IUPACtert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate
SMILESCCNC(C)CC(C)SCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO2S/c1-7-14-10(2)8-11(3)17-9-12(15)16-13(4,5)6/h10-11,14H,7-9H2,1-6H3
InChIKeyAUOAXQHEPKOYOR-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.84
Rot. Bonds7

About tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate

tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate (PubChem CID 116687939) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate
PubChem CID116687939
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nametert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate
SMILESCCNC(C)CC(C)SCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO2S/c1-7-14-10(2)8-11(3)17-9-12(15)16-13(4,5)6/h10-11,14H,7-9H2,1-6H3
InChIKeyAUOAXQHEPKOYOR-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(1-aminopropan-2-ylsulfanyl)acetate
CID 66244144
tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate
CID 116688074
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683
tert-butyl 2-(heptan-2-ylamino)acetate
CID 60680829
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 61498958
tert-butyl 2-[2-cyclohexyl-2-(ethylamino)ethyl]sulfanylacetate
CID 116687889
tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate
CID 116687609
tert-butyl 3-(pentan-2-ylamino)propanoate
CID 46318488
tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
CID 116687918
tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463
3-(ethylamino)-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82724015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate?
The IUPAC name of tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate (CID 116687939) is tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate is CCNC(C)CC(C)SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate?
The InChIKey is AUOAXQHEPKOYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-7-14-10(2)8-11(3)17-9-12(15)16-13(4,5)6/h10-11,14H,7-9H2,1-6H3.
What are the key properties of tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate?
tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate has a molecular weight of 261.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(ethylamino)pentan-2-ylsulfanyl]acetate is sourced from PubChem (CID 116687939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).