ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate

C14H26O2S — CID 122496661

IUPACethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate
SMILESCCOC(=O)CCC1CCCC1SC(C)(C)C
InChIInChI=1S/C14H26O2S/c1-5-16-13(15)10-9-11-7-6-8-12(11)17-14(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyFYUBDUFQMYGBKT-UHFFFAOYSA-N
MW258.43 g/mol
LogP4.03
Rot. Bonds5

About ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate

ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate (PubChem CID 122496661) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate
PubChem CID122496661
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Nameethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate
SMILESCCOC(=O)CCC1CCCC1SC(C)(C)C
InChIInChI=1S/C14H26O2S/c1-5-16-13(15)10-9-11-7-6-8-12(11)17-14(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyFYUBDUFQMYGBKT-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-methylcyclopentyl)propanoate
CID 21041510
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
4-O-cyclobutyl 1-O-ethyl butanedioate
CID 91702391
ethyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 23062703
methyl 3-(2-aminocyclopentyl)propanoate
CID 105434759
ethyl 3-(2-amino-2-methylpropyl)sulfanylpropanoate
CID 66228269
ethyl 3-(azepan-4-yl)propanoate;hydrochloride
CID 126845771
ethyl 3-[(2R,3R)-2-methoxyoxolan-3-yl]propanoate
CID 45094642
ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate
CID 134086081
ethyl 2-(2-aminocycloheptyl)sulfanylacetate
CID 64614372
ethyl 4-[(2-ethylsulfanylcyclopentyl)amino]-4-oxobutanoate
CID 113249263
ethyl 3-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 22397343

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate?
The IUPAC name of ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate (CID 122496661) is ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate.
What is the SMILES notation for ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate?
The canonical SMILES for ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate is CCOC(=O)CCC1CCCC1SC(C)(C)C.
What is the InChIKey of ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate?
The InChIKey is FYUBDUFQMYGBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-5-16-13(15)10-9-11-7-6-8-12(11)17-14(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate?
ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate has a molecular weight of 258.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-tert-butylsulfanylcyclopentyl)propanoate is sourced from PubChem (CID 122496661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).