ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate

C13H27NO2S — CID 123687239

IUPACethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate
SMILESCCOC(=O)C(CCS)CCCN(CC)CC
InChIInChI=1S/C13H27NO2S/c1-4-14(5-2)10-7-8-12(9-11-17)13(15)16-6-3/h12,17H,4-11H2,1-3H3
InChIKeyYZNZLYJHYWIBJS-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.61
Rot. Bonds10

About ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate

ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate (PubChem CID 123687239) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate
PubChem CID123687239
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nameethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate
SMILESCCOC(=O)C(CCS)CCCN(CC)CC
InChIInChI=1S/C13H27NO2S/c1-4-14(5-2)10-7-8-12(9-11-17)13(15)16-6-3/h12,17H,4-11H2,1-3H3
InChIKeyYZNZLYJHYWIBJS-UHFFFAOYSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.61
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

ethyl 2-dodecyltetradecanoate
CID 125289764
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ethyl 2-(2-bromoethyl)hexanoate
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ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491
6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
CID 163299451
methyl 2-[5-(diethylamino)pentan-2-ylamino]-2-oxoacetate
CID 112616629
CID 174952919
CID 174952919
ethene;ethyl 2-propylpentanoate
CID 160741230
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
CID 176950423
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate?
The IUPAC name of ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate (CID 123687239) is ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate.
What is the SMILES notation for ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate?
The canonical SMILES for ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate is CCOC(=O)C(CCS)CCCN(CC)CC.
What is the InChIKey of ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate?
The InChIKey is YZNZLYJHYWIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-14(5-2)10-7-8-12(9-11-17)13(15)16-6-3/h12,17H,4-11H2,1-3H3.
What are the key properties of ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate?
ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate has a molecular weight of 261.43 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylamino)-2-(2-sulfanylethyl)pentanoate is sourced from PubChem (CID 123687239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).