methyl 11-(2-aminoethylsulfanyl)undecanoate

C14H29NO2S — CID 102429675

IUPACmethyl 11-(2-aminoethylsulfanyl)undecanoate
SMILESCOC(=O)CCCCCCCCCCSCCN
InChIInChI=1S/C14H29NO2S/c1-17-14(16)10-8-6-4-2-3-5-7-9-12-18-13-11-15/h2-13,15H2,1H3
InChIKeyJMRBRSUSIGIBLJ-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.36
Rot. Bonds13

About methyl 11-(2-aminoethylsulfanyl)undecanoate

methyl 11-(2-aminoethylsulfanyl)undecanoate (PubChem CID 102429675) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is methyl 11-(2-aminoethylsulfanyl)undecanoate.

Molecular Properties

Compound Namemethyl 11-(2-aminoethylsulfanyl)undecanoate
PubChem CID102429675
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Namemethyl 11-(2-aminoethylsulfanyl)undecanoate
SMILESCOC(=O)CCCCCCCCCCSCCN
InChIInChI=1S/C14H29NO2S/c1-17-14(16)10-8-6-4-2-3-5-7-9-12-18-13-11-15/h2-13,15H2,1H3
InChIKeyJMRBRSUSIGIBLJ-UHFFFAOYSA-N
XLogP3.36
TPSA52.32 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 ≤ 53.36
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

methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 10-aminodecanoate
CID 10655700
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 11-aminoundecanoate;hydrochloride
CID 12720706
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 4-(3-hydroxypropylsulfanyl)butanoate
CID 64981507
methyl 4-aminobutanoate;dihydrochloride
CID 170991800

Frequently Asked Questions

What is the IUPAC name of methyl 11-(2-aminoethylsulfanyl)undecanoate?
The IUPAC name of methyl 11-(2-aminoethylsulfanyl)undecanoate (CID 102429675) is methyl 11-(2-aminoethylsulfanyl)undecanoate.
What is the SMILES notation for methyl 11-(2-aminoethylsulfanyl)undecanoate?
The canonical SMILES for methyl 11-(2-aminoethylsulfanyl)undecanoate is COC(=O)CCCCCCCCCCSCCN.
What is the InChIKey of methyl 11-(2-aminoethylsulfanyl)undecanoate?
The InChIKey is JMRBRSUSIGIBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-17-14(16)10-8-6-4-2-3-5-7-9-12-18-13-11-15/h2-13,15H2,1H3.
What are the key properties of methyl 11-(2-aminoethylsulfanyl)undecanoate?
methyl 11-(2-aminoethylsulfanyl)undecanoate has a molecular weight of 275.46 g/mol, XLogP of 3.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(2-aminoethylsulfanyl)undecanoate is sourced from PubChem (CID 102429675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).