tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate

C14H29NO2S — CID 116688074

IUPACtert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate
SMILESCCNC(CSCC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C14H29NO2S/c1-7-11(3)12(15-8-2)9-18-10-13(16)17-14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeySSKVULCOAAGLCV-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.09
Rot. Bonds8

About tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate

tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate (PubChem CID 116688074) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate
PubChem CID116688074
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Nametert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate
SMILESCCNC(CSCC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C14H29NO2S/c1-7-11(3)12(15-8-2)9-18-10-13(16)17-14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeySSKVULCOAAGLCV-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-(2-amino-4-methylpentyl)sulfanylacetate
CID 23316660
(S)-1,1-dimethylethyl [(2-amino-4-methylpentyl)thio]acetate
CID 54147463
Methyl 2-[2-(propylamino)pentylsulfanyl]acetate
CID 64612703
Methyl 2-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanylacetate
CID 64612915
Ethyl 2-[2-(propylamino)pentylsulfanyl]acetate
CID 64613348
Methyl 3-[2-cyclopropyl-2-(propylamino)ethyl]sulfanylpropanoate
CID 64613513
Methyl 2-[2-cyclopropyl-2-(propylamino)ethyl]sulfanylacetate
CID 64613528
Methyl 2-[4-(propylamino)pentylsulfanyl]acetate
CID 64613529
Methyl 2-[2-cyclopropyl-2-(methylamino)ethyl]sulfanylacetate
CID 64613536
Ethyl 2-[2-cyclopropyl-2-(ethylamino)ethyl]sulfanylacetate
CID 64613558
Ethyl 2-[2-(ethylamino)pentylsulfanyl]acetate
CID 64613756
Ethyl 2-[2-cyclopropyl-2-(methylamino)ethyl]sulfanylacetate
CID 64614590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate (CID 116688074) is tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate is CCNC(CSCC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate?
The InChIKey is SSKVULCOAAGLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-7-11(3)12(15-8-2)9-18-10-13(16)17-14(4,5)6/h11-12,15H,7-10H2,1-6H3.
What are the key properties of tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate?
tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate has a molecular weight of 275.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate is sourced from PubChem (CID 116688074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).