ethyl 2-butan-2-ylsulfanylpentanoate

C11H22O2S — CID 83038270

IUPACethyl 2-butan-2-ylsulfanylpentanoate
SMILESCCCC(SC(C)CC)C(=O)OCC
InChIInChI=1S/C11H22O2S/c1-5-8-10(11(12)13-7-3)14-9(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyKZZDLEVLAUGGJN-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-butan-2-ylsulfanylpentanoate

ethyl 2-butan-2-ylsulfanylpentanoate (PubChem CID 83038270) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is ethyl 2-butan-2-ylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-butan-2-ylsulfanylpentanoate
PubChem CID83038270
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Nameethyl 2-butan-2-ylsulfanylpentanoate
SMILESCCCC(SC(C)CC)C(=O)OCC
InChIInChI=1S/C11H22O2S/c1-5-8-10(11(12)13-7-3)14-9(4)6-2/h9-10H,5-8H2,1-4H3
InChIKeyKZZDLEVLAUGGJN-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1-aminopropan-2-ylsulfanyl)pentanoate
CID 83038469
ethyl 2-propan-2-ylsulfanylpentanoate
CID 83037913
ethyl 2-(1-aminopropan-2-ylsulfanyl)butanoate
CID 66242652
2-butan-2-ylsulfanylhexanoic acid
CID 20975706
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
CID 134207786
ethyl 2-(3-aminobutylsulfanyl)butanoate
CID 66233454
ethyl 2-(3-aminopropylsulfanyl)pentanoate
CID 83038657
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
ethyl (2R)-2-bromopropanoate
CID 7003709
(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid
CID 106443376
2-butan-2-ylsulfanyl-3-methoxypropanehydrazide
CID 103229927
2-(4-hydroxybutan-2-ylsulfanyl)pentanehydrazide
CID 83047696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butan-2-ylsulfanylpentanoate?
The IUPAC name of ethyl 2-butan-2-ylsulfanylpentanoate (CID 83038270) is ethyl 2-butan-2-ylsulfanylpentanoate.
What is the SMILES notation for ethyl 2-butan-2-ylsulfanylpentanoate?
The canonical SMILES for ethyl 2-butan-2-ylsulfanylpentanoate is CCCC(SC(C)CC)C(=O)OCC.
What is the InChIKey of ethyl 2-butan-2-ylsulfanylpentanoate?
The InChIKey is KZZDLEVLAUGGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-5-8-10(11(12)13-7-3)14-9(4)6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-butan-2-ylsulfanylpentanoate?
ethyl 2-butan-2-ylsulfanylpentanoate has a molecular weight of 218.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butan-2-ylsulfanylpentanoate is sourced from PubChem (CID 83038270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).