ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate

C16H31NO2S — CID 63119967

IUPACethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate
SMILESCCOC(=O)C(C)(CCCCSCC1CCCC1)NC
InChIInChI=1S/C16H31NO2S/c1-4-19-15(18)16(2,17-3)11-7-8-12-20-13-14-9-5-6-10-14/h14,17H,4-13H2,1-3H3
InChIKeyZYRUGCXXQWQVEY-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.62
Rot. Bonds10

About ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate

ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate (PubChem CID 63119967) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate
PubChem CID63119967
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Nameethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate
SMILESCCOC(=O)C(C)(CCCCSCC1CCCC1)NC
InChIInChI=1S/C16H31NO2S/c1-4-19-15(18)16(2,17-3)11-7-8-12-20-13-14-9-5-6-10-14/h14,17H,4-13H2,1-3H3
InChIKeyZYRUGCXXQWQVEY-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.62
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 6-(cyclohexylmethoxy)-2-methyl-2-(methylamino)hexanoate
CID 62384314
ethyl 6-(2-cyclobutylethoxy)-2-methyl-2-(methylamino)hexanoate
CID 106204484
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
ethyl 4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64704550
ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 63856162
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate
CID 107755296
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
ethyl 6-[2-(2-methoxyethoxy)ethoxy]-2-methyl-2-(methylamino)hexanoate
CID 104565496
ethyl 5-(cyclopentylmethoxy)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66323112
6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanenitrile
CID 63120138
ethyl 2-methyl-2-(methylamino)-5-[methyl(oxan-3-ylmethyl)amino]pentanoate
CID 63711443

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate?
The IUPAC name of ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate (CID 63119967) is ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate.
What is the SMILES notation for ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate?
The canonical SMILES for ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate is CCOC(=O)C(C)(CCCCSCC1CCCC1)NC.
What is the InChIKey of ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate?
The InChIKey is ZYRUGCXXQWQVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-4-19-15(18)16(2,17-3)11-7-8-12-20-13-14-9-5-6-10-14/h14,17H,4-13H2,1-3H3.
What are the key properties of ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate?
ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate has a molecular weight of 301.50 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate is sourced from PubChem (CID 63119967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).