ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate

C15H29NO2S — CID 107755552

IUPACethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
SMILESCCCCCSC1CCC(NCC)(C(=O)OCC)C1
InChIInChI=1S/C15H29NO2S/c1-4-7-8-11-19-13-9-10-15(12-13,16-5-2)14(17)18-6-3/h13,16H,4-12H2,1-3H3
InChIKeyBJCQWLSOSPTHJY-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.37
Rot. Bonds9

About ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate

ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate (PubChem CID 107755552) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
PubChem CID107755552
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Nameethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
SMILESCCCCCSC1CCC(NCC)(C(=O)OCC)C1
InChIInChI=1S/C15H29NO2S/c1-4-7-8-11-19-13-9-10-15(12-13,16-5-2)14(17)18-6-3/h13,16H,4-12H2,1-3H3
InChIKeyBJCQWLSOSPTHJY-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.37
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 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79656004
ethyl 1-(ethylamino)-3-methylsulfanylcyclopentane-1-carboxylate
CID 79653865
ethyl 1-(ethylamino)-3-hexoxycyclopentane-1-carboxylate
CID 79648423
ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 107756248
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
methyl 1-(ethylamino)-3-(2-methoxyethylsulfanyl)cyclopentane-1-carboxylate
CID 79653590
ethyl 1-(ethylamino)-3-methylsulfanylcyclohexane-1-carboxylate
CID 79634825
1-(cyclopropylamino)-3-pentylsulfanylcyclopentane-1-carboxamide
CID 107755473
methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79635796
ethyl 3-[butyl(methyl)amino]-1-(ethylamino)cyclopentane-1-carboxylate
CID 79649689
methyl 1-(ethylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756300
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate (CID 107755552) is ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate is CCCCCSC1CCC(NCC)(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate?
The InChIKey is BJCQWLSOSPTHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-4-7-8-11-19-13-9-10-15(12-13,16-5-2)14(17)18-6-3/h13,16H,4-12H2,1-3H3.
What are the key properties of ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate?
ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate has a molecular weight of 287.47 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 107755552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).