ethyl 6-(5-methylsulfanylpentylamino)hexanoate

C14H29NO2S — CID 114127320

IUPACethyl 6-(5-methylsulfanylpentylamino)hexanoate
SMILESCCOC(=O)CCCCCNCCCCCSC
InChIInChI=1S/C14H29NO2S/c1-3-17-14(16)10-6-4-7-11-15-12-8-5-9-13-18-2/h15H,3-13H2,1-2H3
InChIKeyBXKTXSUTGOWFMN-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.23
Rot. Bonds13

About ethyl 6-(5-methylsulfanylpentylamino)hexanoate

ethyl 6-(5-methylsulfanylpentylamino)hexanoate (PubChem CID 114127320) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is ethyl 6-(5-methylsulfanylpentylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(5-methylsulfanylpentylamino)hexanoate
PubChem CID114127320
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Nameethyl 6-(5-methylsulfanylpentylamino)hexanoate
SMILESCCOC(=O)CCCCCNCCCCCSC
InChIInChI=1S/C14H29NO2S/c1-3-17-14(16)10-6-4-7-11-15-12-8-5-9-13-18-2/h15H,3-13H2,1-2H3
InChIKeyBXKTXSUTGOWFMN-UHFFFAOYSA-N
XLogP3.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.23
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-[2-(4-methylsulfanylbutylamino)ethoxy]acetate
CID 103264028
diethyl icosanedioate
CID 5058538
ethyl 6-(5,5,5-trifluoropentylamino)hexanoate
CID 115518858
ethyl 3-(octylamino)propanoate
CID 46318537
ethyl 4-(4-hydroxybutylamino)butanoate
CID 64580289
diethyl hexanedioate
CID 160747628
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
ethyl 4-(propylamino)butanoate;hydrochloride
CID 88662585
ethyl 6-[2-(dimethylcarbamoylamino)ethylamino]hexanoate
CID 83120346
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324
ethyl 11-acetylsulfanylundecanoate
CID 122387380
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-methylsulfanylpentylamino)hexanoate?
The IUPAC name of ethyl 6-(5-methylsulfanylpentylamino)hexanoate (CID 114127320) is ethyl 6-(5-methylsulfanylpentylamino)hexanoate.
What is the SMILES notation for ethyl 6-(5-methylsulfanylpentylamino)hexanoate?
The canonical SMILES for ethyl 6-(5-methylsulfanylpentylamino)hexanoate is CCOC(=O)CCCCCNCCCCCSC.
What is the InChIKey of ethyl 6-(5-methylsulfanylpentylamino)hexanoate?
The InChIKey is BXKTXSUTGOWFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-3-17-14(16)10-6-4-7-11-15-12-8-5-9-13-18-2/h15H,3-13H2,1-2H3.
What are the key properties of ethyl 6-(5-methylsulfanylpentylamino)hexanoate?
ethyl 6-(5-methylsulfanylpentylamino)hexanoate has a molecular weight of 275.46 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-methylsulfanylpentylamino)hexanoate is sourced from PubChem (CID 114127320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).