ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate

C17H33NO2S — CID 107755513

IUPACethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
SMILESCCCCCSCCCCC(C)(NC1CC1)C(=O)OCC
InChIInChI=1S/C17H33NO2S/c1-4-6-8-13-21-14-9-7-12-17(3,16(19)20-5-2)18-15-10-11-15/h15,18H,4-14H2,1-3H3
InChIKeyZXOPXNJPEGCEEG-UHFFFAOYSA-N
MW315.52 g/mol
LogP4.15
Rot. Bonds13

About ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate

ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate (PubChem CID 107755513) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
PubChem CID107755513
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Nameethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
SMILESCCCCCSCCCCC(C)(NC1CC1)C(=O)OCC
InChIInChI=1S/C17H33NO2S/c1-4-6-8-13-21-14-9-7-12-17(3,16(19)20-5-2)18-15-10-11-15/h15,18H,4-14H2,1-3H3
InChIKeyZXOPXNJPEGCEEG-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate (CID 107755513) is ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate is CCCCCSCCCCC(C)(NC1CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate?
The InChIKey is ZXOPXNJPEGCEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-4-6-8-13-21-14-9-7-12-17(3,16(19)20-5-2)18-15-10-11-15/h15,18H,4-14H2,1-3H3.
What are the key properties of ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate?
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate has a molecular weight of 315.52 g/mol, XLogP of 4.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate is sourced from PubChem (CID 107755513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).