ethyl 2-(3-aminopropylsulfanyl)pentanoate

C10H21NO2S — CID 83038657

IUPACethyl 2-(3-aminopropylsulfanyl)pentanoate
SMILESCCCC(SCCCN)C(=O)OCC
InChIInChI=1S/C10H21NO2S/c1-3-6-9(10(12)13-4-2)14-8-5-7-11/h9H,3-8,11H2,1-2H3
InChIKeyMSTYCQGUMJMJFY-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.80
Rot. Bonds8

About ethyl 2-(3-aminopropylsulfanyl)pentanoate

ethyl 2-(3-aminopropylsulfanyl)pentanoate (PubChem CID 83038657) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is ethyl 2-(3-aminopropylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3-aminopropylsulfanyl)pentanoate
PubChem CID83038657
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nameethyl 2-(3-aminopropylsulfanyl)pentanoate
SMILESCCCC(SCCCN)C(=O)OCC
InChIInChI=1S/C10H21NO2S/c1-3-6-9(10(12)13-4-2)14-8-5-7-11/h9H,3-8,11H2,1-2H3
InChIKeyMSTYCQGUMJMJFY-UHFFFAOYSA-N
XLogP1.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4,4-difluoroheptylsulfanyl)pentanoate
CID 87339665
ethyl 2-(6,6-difluoroheptylsulfanyl)pentanoate
CID 87341093
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
propyl 2-(4-fluoroheptylsulfanyl)pentanoate
CID 87340130
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577
butyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87340178
ethyl 2-(4-fluoroheptylsulfanyl)-4-methylpentanoate
CID 87339930
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
2-dodecylsulfanylpentanamide
CID 89267031
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)pentanoate
CID 87340823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-aminopropylsulfanyl)pentanoate?
The IUPAC name of ethyl 2-(3-aminopropylsulfanyl)pentanoate (CID 83038657) is ethyl 2-(3-aminopropylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 2-(3-aminopropylsulfanyl)pentanoate?
The canonical SMILES for ethyl 2-(3-aminopropylsulfanyl)pentanoate is CCCC(SCCCN)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-aminopropylsulfanyl)pentanoate?
The InChIKey is MSTYCQGUMJMJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-3-6-9(10(12)13-4-2)14-8-5-7-11/h9H,3-8,11H2,1-2H3.
What are the key properties of ethyl 2-(3-aminopropylsulfanyl)pentanoate?
ethyl 2-(3-aminopropylsulfanyl)pentanoate has a molecular weight of 219.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-aminopropylsulfanyl)pentanoate is sourced from PubChem (CID 83038657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).