ethyl 2-(3-aminobutylsulfanyl)butanoate

C10H21NO2S — CID 66233454

IUPACethyl 2-(3-aminobutylsulfanyl)butanoate
SMILESCCOC(=O)C(CC)SCCC(C)N
InChIInChI=1S/C10H21NO2S/c1-4-9(10(12)13-5-2)14-7-6-8(3)11/h8-9H,4-7,11H2,1-3H3
InChIKeyYKVUIGKBRYVNEV-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.80
Rot. Bonds7

About ethyl 2-(3-aminobutylsulfanyl)butanoate

ethyl 2-(3-aminobutylsulfanyl)butanoate (PubChem CID 66233454) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is ethyl 2-(3-aminobutylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-aminobutylsulfanyl)butanoate
PubChem CID66233454
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nameethyl 2-(3-aminobutylsulfanyl)butanoate
SMILESCCOC(=O)C(CC)SCCC(C)N
InChIInChI=1S/C10H21NO2S/c1-4-9(10(12)13-5-2)14-7-6-8(3)11/h8-9H,4-7,11H2,1-3H3
InChIKeyYKVUIGKBRYVNEV-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminobutylsulfanyl)butanehydrazide
CID 66234843
ethyl 2-(2-amino-2-methylpropyl)sulfanylbutanoate
CID 66230144
ethyl 2-(3-aminopropylsulfanyl)pentanoate
CID 83038657
ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate
CID 66242652
ethyl 2-butan-2-ylsulfanylpentanoate
CID 83038270
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
ethyl 2-propan-2-ylsulfanylpentanoate
CID 83037913
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
3-(1-ethoxy-1-oxobutan-2-yl)sulfanyl-2-formamidopropanoic acid
CID 64663170

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-aminobutylsulfanyl)butanoate?
The IUPAC name of ethyl 2-(3-aminobutylsulfanyl)butanoate (CID 66233454) is ethyl 2-(3-aminobutylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-(3-aminobutylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-(3-aminobutylsulfanyl)butanoate is CCOC(=O)C(CC)SCCC(C)N.
What is the InChIKey of ethyl 2-(3-aminobutylsulfanyl)butanoate?
The InChIKey is YKVUIGKBRYVNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-4-9(10(12)13-5-2)14-7-6-8(3)11/h8-9H,4-7,11H2,1-3H3.
What are the key properties of ethyl 2-(3-aminobutylsulfanyl)butanoate?
ethyl 2-(3-aminobutylsulfanyl)butanoate has a molecular weight of 219.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-aminobutylsulfanyl)butanoate is sourced from PubChem (CID 66233454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).